ChemSpider 2D Image | TCMDC-125351 | C27H31ClN4O3

TCMDC-125351

  • Molecular FormulaC27H31ClN4O3
  • Average mass495.013 Da
  • Monoisotopic mass494.208466 Da
  • ChemSpider ID17908968

More details:

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

1-(4-Chlorophenyl)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-3-(2-methyl-2-propanyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one [ACD/IUPAC Name]
1-(4-Chlorophényl)-5-({[2-(3,4-diméthoxyphényl)éthyl]amino}méthyl)-3-(2-méthyl-2-propanyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-3-(2-methyl-2-propanyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-on [German] [ACD/IUPAC Name]
3-tert-Butyl-1-(4-chlorophenyl)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
6H-Pyrazolo[3,4-b]pyridin-6-one, 1-(4-chlorophenyl)-5-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-3-(1,1-dimethylethyl)-1,7-dihydro- [ACD/Index Name]
TCMDC-125351
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.147608406 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 137.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 10.57
ACD/KOC (pH 5.5): 37.66
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 537.59
ACD/KOC (pH 7.4): 1914.72
Polar Surface Area: 77 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 398.2±7.0 cm3

Click to predict properties on the Chemicalize site


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