N-phenyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 405124
• 分子式: C21H19N7O2
• 平均质量: 401.42126
• 单一同位素质量: 401.16002288
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1cc2n(n1)cccn2)Nc1ccccc1
• InChI: InChI=1S/C21H19N7O2/c29-20(23-15-6-2-1-3-7-15)17-12-16-14-26(9-5-11-27(16)24-17)21(30)18-13-19-22-8-4-10-28(19)25-18/h1-4,6-8,10,12-13H,5,9,11,14H2,(H,23,29)
• InChIKey: ASUWDZLUTNVDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7753187
• LogD (pH = 7.4): 1.7753167
• Log P: 1.7753196
• 摩尔折射率: 133.7248 cm^3
• 极化性: 40.92213 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.16
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3