ChemSpider 2D Image | 1-[5-Isobutyl-1-(phenylacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone | C33H45N5O2

1-[5-Isobutyl-1-(phenylacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone

  • Molecular FormulaC33H45N5O2
  • Average mass543.743 Da
  • Monoisotopic mass543.357300 Da
  • ChemSpider ID80807180

More details:

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

1-[5-Isobutyl-1-(2-phénylacétyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-3-(1,3,5-triméthyl-1H-pyrazol-4-yl)-1-propanone [French] [ACD/IUPAC Name]
1-[5-Isobutyl-1-(phenylacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanon [German] [ACD/IUPAC Name]
1-[5-Isobutyl-1-(phenylacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone [ACD/IUPAC Name]
1-Propanone, 1-[1,2,3,4,5,6,7,9-octahydro-5-(2-methylpropyl)-1-(2-phenylacetyl)-8H-1,5,8-benzotriazacycloundecin-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-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: 757.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.6±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: 2
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 31.85
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 467.44
ACD/KOC (pH 7.4): 1456.41
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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