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

• ChemBase编号: 543799
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCSc1n(nnn1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H17N7OS/c1-10(21-9-16-11-5-3-4-6-12(11)21)13(22)15-7-8-23-14-17-18-19-20(14)2/h3-6,9-10H,7-8H2,1-2H3,(H,15,22)
• InChIKey: OFLLILZYQREKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9158345
• LogD (pH = 7.4): 1.1755247
• Log P: 1.1806295
• 摩尔折射率: 101.1636 cm^3
• 极化性: 34.565586 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6