2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 585172
• 分子式: C12H13N9O
• 平均质量: 299.29132
• 单一同位素质量: 299.12430608
• SMILES: n1(c(nnn1)N)CC(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C12H13N9O/c13-12-17-18-19-20(12)6-11(22)15-5-9-1-3-10(4-2-9)21-8-14-7-16-21/h1-4,7-8H,5-6H2,(H,15,22)(H2,13,17,19)
• InChIKey: QYMAUTRSSFFKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.406009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.77357394
• LogD (pH = 7.4): -0.7734768
• Log P: -0.7734755
• 摩尔折射率: 92.6602 cm^3
• 极化性: 29.118734 Å^3
• 极化表面积: 129.43 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: -1.43
• LOG S: -1.47
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5