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编号: 493147
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7210681
• LogD (pH = 7.4): -0.099585995
• Log P: 1.1748247
• 摩尔折射率: 121.058 cm^3
• 极化性: 42.300568 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6