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

• ChemBase编号: 788287
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2c(n3cncc3)nccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H18N8O/c1-14-23-24-25-27(14)17-6-4-15(5-7-17)11-18(28)22-12-16-3-2-8-21-19(16)26-10-9-20-13-26/h2-10,13H,11-12H2,1H3,(H,22,28)
• InChIKey: QRUVCMRRPINLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60161847
• LogD (pH = 7.4): 1.028769
• Log P: 1.0526394
• 摩尔折射率: 116.1777 cm^3
• 极化性: 39.26798 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6