2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 366934
• 分子式: C13H15N7OS
• 平均质量: 317.3695
• 单一同位素质量: 317.10587914
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7OS/c1-8-15-10-5-3-4-9(11(10)16-8)12(21)14-6-7-22-13-17-18-19-20(13)2/h3-5H,6-7H2,1-2H3,(H,14,21)(H,15,16)
• InChIKey: JEOIDWINOJAYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.533742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49194786
• LogD (pH = 7.4): 0.6875898
• Log P: 0.6908536
• 摩尔折射率: 97.3853 cm^3
• 极化性: 32.44756 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.99
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5