N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 634616
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)c2cscc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cscc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H13N5OS/c1-19(14(20)12-5-6-21-9-12)8-10-3-2-4-11(7-10)13-15-17-18-16-13/h2-7,9H,8H2,1H3,(H,15,16,17,18)
• InChIKey: XOWANCPYILRMNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9669578
• LogD (pH = 7.4): 0.4582613
• Log P: 2.0567133
• 摩尔折射率: 94.0104 cm^3
• 极化性: 30.453451 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4