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

• ChemBase编号: 358549
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nn2c(c1)CN(Cc1ccc(c3nn[nH]n3)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H19N7O2/c1-26-17(25)15-9-14-11-23(7-2-8-24(14)20-15)10-12-3-5-13(6-4-12)16-18-21-22-19-16/h3-6,9H,2,7-8,10-11H2,1H3,(H,18,19,21,22)
• InChIKey: AEDFYBKDRRQWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5352635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16371585
• LogD (pH = 7.4): 1.2890084
• Log P: 1.1477985
• 摩尔折射率: 119.9061 cm^3
• 极化性: 36.439026 Å^3
• 极化表面积: 101.82 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.41
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5