ChemSpider 2D Image | 1-[(1R)-1-(2,4-Dichlorophenyl)ethyl]-6-{5-methyl-4-[(2R)-2-methyl-1-pyrrolidinyl]-1-cyclohexen-1-yl}-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile | C26H28Cl2N6

1-[(1R)-1-(2,4-Dichlorophenyl)ethyl]-6-{5-methyl-4-[(2R)-2-methyl-1-pyrrolidinyl]-1-cyclohexen-1-yl}-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile

  • Molecular FormulaC26H28Cl2N6
  • Average mass495.447 Da
  • Monoisotopic mass494.175262 Da
  • ChemSpider ID129082987

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1-[(1R)-1-(2,4-Dichlorophenyl)ethyl]-6-{5-methyl-4-[(2R)-2-methyl-1-pyrrolidinyl]-1-cyclohexen-1-yl}-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile [ACD/IUPAC Name]
1-[(1R)-1-(2,4-Dichlorophényl)éthyl]-6-{5-méthyl-4-[(2R)-2-méthyl-1-pyrrolidinyl]-1-cyclohexén-1-yl}-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile [French] [ACD/IUPAC Name]
1-[(1R)-1-(2,4-Dichlorphenyl)ethyl]-6-{5-methyl-4-[(2R)-2-methyl-1-pyrrolidinyl]-1-cyclohexen-1-yl}-1H-pyrazolo[3,4-b]pyrazin-3-carbonitril [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyrazine-3-carbonitrile, 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[5-methyl-4-[(2R)-2-methyl-1-pyrrolidinyl]-1-cyclohexen-1-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 13.49
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 37.87
ACD/KOC (pH 7.4): 117.60
Polar Surface Area: 71 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 356.6±7.0 cm3

Click to predict properties on the Chemicalize site


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