ChemSpider 2D Image | 1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-{4-[1-(4-methoxybenzyl)-7-oxo-1,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-yl]phenyl}urea | C28H22ClF3N6O3

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-{4-[1-(4-methoxybenzyl)-7-oxo-1,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-yl]phenyl}urea

  • Molecular FormulaC28H22ClF3N6O3
  • Average mass582.961 Da
  • Monoisotopic mass582.139404 Da
  • ChemSpider ID28478290

More details:

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

1-[4-Chlor-3-(trifluormethyl)phenyl]-3-{4-[1-(4-methoxybenzyl)-7-oxo-1,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-yl]phenyl}harnstoff [German] [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-{4-[1-(4-methoxybenzyl)-7-oxo-1,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-yl]phenyl}urea [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluorométhyl)phényl]-3-{4-[1-(4-méthoxybenzyl)-7-oxo-1,6,7,8-tétrahydropyrazolo[3,4-b][1,4]diazépin-5-yl]phényl}urée [French] [ACD/IUPAC Name]
Urea, N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[1,6,7,8-tetrahydro-1-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[3,4-b][1,4]diazepin-5-yl]phenyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 673.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.3±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 145.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1542.35
ACD/KOC (pH 5.5): 6649.92
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1553.20
ACD/KOC (pH 7.4): 6696.71
Polar Surface Area: 110 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 397.8±7.0 cm3

Click to predict properties on the Chemicalize site


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