3-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase ID: 578873
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)CC(=O)Nc1c(C)cccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-13-5-2-3-6-16(13)20-17(24)10-18(25)22-7-4-8-23-15(12-22)9-14(11-19)21-23/h2-3,5-6,9H,4,7-8,10,12H2,1H3,(H,20,24)
• InChIKey: WDYGPJBGBKPRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-{2-cyano-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-N-(2-methylphenyl)-3-oxopropanamide
• Synonyms: 3-(2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-N-(2-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4597303
• LogD (pH = 7.4): 1.4597303
• Log P: 1.4597311
• Molar Refractivity: 105.5614 cm^3
• Polarizability: 34.92244 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.26
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 3