N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 493147
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N6O/c1-25(16-17-6-2-3-7-20(17)27-13-5-11-23-27)21(28)9-8-18-14-19-15-22-10-4-12-26(19)24-18/h2-3,5-7,11,13-14,22H,4,8-10,12,15-16H2,1H3
• InChIKey: FEUGQBQHJRHVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7210681
• LogD (pH = 7.4): -0.099585995
• Log P: 1.1748247
• Molar Refractivity: 121.058 cm^3
• Polarizability: 42.300568 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.5
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6