ChemSpider 2D Image | 1-{5-Isobutyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone | C30H47N5O2

1-{5-Isobutyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone

  • Molecular FormulaC30H47N5O2
  • Average mass509.727 Da
  • Monoisotopic mass509.372986 Da
  • ChemSpider ID113557321

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{5-Isobutyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-{5-Isobutyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone [ACD/IUPAC Name]
1-{5-Isobutyl-8-[3-(1,3,5-triméthyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 3-methyl-1-[2,3,4,5,6,7,8,9-octahydro-5-(2-methylpropyl)-8-[1-oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propyl]-1H-1,5,8-benzotriazacycloundecin-1-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 704.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.6±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 152.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 15.21
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 166.44
ACD/KOC (pH 7.4): 695.69
Polar Surface Area: 62 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 465.7±7.0 cm3

Click to predict properties on the Chemicalize site


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