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

• ChemBase编号: 669030
• 分子式: C13H12N6O3S2
• 平均质量: 364.40278
• 单一同位素质量: 364.04123027
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2n(nnn2)c2ccccc2)scc1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H12N6O3S2/c14-24(21,22)10-6-7-23-12(10)13(20)15-8-11-16-17-18-19(11)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,20)(H2,14,21,22)
• InChIKey: YHWYCFCXACTXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4014047
• LogD (pH = 7.4): 0.3910911
• Log P: 0.40153822
• 摩尔折射率: 89.9554 cm^3
• 极化性: 34.043777 Å^3
• 极化表面积: 132.86 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.28
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 5