5-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 473234
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H24N8O/c1-13(2)26-7-4-8-27-16(12-26)10-17(23-27)19(28)20-11-14-5-3-6-15(9-14)18-21-24-25-22-18/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,20,28)(H,21,22,24,25)
• InChIKey: UKOVWWLDSIZFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[3-(1H-tetrazol-5-yl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 4.291578
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.61911535
• LogD (pH = 7.4): -0.4012555
• Log P: -0.5909549
• 摩尔折射率: 131.0233 cm^3
• 极化性: 40.361282 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5