ChemSpider 2D Image | 1-[(1-Methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one | C25H28N8O2

1-[(1-Methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

  • Molecular FormulaC25H28N8O2
  • Average mass472.542 Da
  • Monoisotopic mass472.233521 Da
  • ChemSpider ID22243445

More details:

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

1-[(1-Methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-on [German] [ACD/IUPAC Name]
1-[(1-Methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one [ACD/IUPAC Name]
1-[(1-Méthyl-1H-pyrazol-4-yl)méthyl]-6-(3-pyridinylméthoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]méthyl}-1,4-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,4-Diazepin-2-one, hexahydro-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-[[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.9±70.0 °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±35.7 °C
Index of Refraction: 1.682
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.44
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 71.43
Polar Surface Area: 94 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 356.9±7.0 cm3

Click to predict properties on the Chemicalize site


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