N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 723166
• 分子式: C14H13N5O3S2
• 平均质量: 363.41472
• 单一同位素质量: 363.0459813
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2c(n3cncc3)nccc2)scc1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C14H13N5O3S2/c15-24(21,22)11-3-7-23-12(11)14(20)18-8-10-2-1-4-17-13(10)19-6-5-16-9-19/h1-7,9H,8H2,(H,18,20)(H2,15,21,22)
• InChIKey: KLPFOZHIQIUFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.971435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.020252397
• LogD (pH = 7.4): 0.39683452
• Log P: 0.43089703
• 摩尔折射率: 99.7985 cm^3
• 极化性: 34.218777 Å^3
• 极化表面积: 119.97 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: -0.83
• LOG S: -2.45
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5