N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 763849
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C(N1CCCC1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-16(24-10-5-6-11-24)21(28)25-12-7-13-26-18(15-25)14-19(23-26)20(27)22-17-8-3-2-4-9-17/h2-4,8-9,14,16H,5-7,10-13,15H2,1H3,(H,22,27)
• InChIKey: VKYYAVXPAFVXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-(2-pyrrolidin-1-ylpropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7636586
• LogD (pH = 7.4): 1.0024688
• Log P: 1.7216282
• 摩尔折射率: 121.1746 cm^3
• 极化性: 41.292316 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4