N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 865089
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2c(n3cncc3)nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C18H16N8O/c27-18(15-5-3-14(4-6-15)11-26-13-22-23-24-26)21-10-16-2-1-7-20-17(16)25-9-8-19-12-25/h1-9,12-13H,10-11H2,(H,21,27)
• InChIKey: VLCGATDESAOLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.928294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5649045
• LogD (pH = 7.4): 0.99205357
• Log P: 1.0159239
• 摩尔折射率: 122.8399 cm^3
• 极化性: 36.56091 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: 0.36
• LOG S: -2.13
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6