ChemSpider 2D Image | 1-{5-Isobutyl-8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-phenylethanone | C33H45N5O2

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

  • Molecular FormulaC33H45N5O2
  • Average mass543.743 Da
  • Monoisotopic mass543.357300 Da
  • ChemSpider ID80807195

More details:

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

1-{5-Isobutyl-8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-phenylethanon [German] [ACD/IUPAC Name]
1-{5-Isobutyl-8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-2-phenylethanone [ACD/IUPAC Name]
1-{5-Isobutyl-8-[(3-isobutyl-1-méthyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-2-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2,3,4,5,6,7,8,9-octahydro-8-[[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]carbonyl]-5-(2-methylpropyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]-2-phenyl- [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: 742.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 403.1±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 164.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 11.30
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 89.80
ACD/KOC (pH 7.4): 351.79
Polar Surface Area: 62 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 487.0±7.0 cm3

Click to predict properties on the Chemicalize site


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