2-{[4-(1H-imidazol-1-yl)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 554353
• 分子式: C17H16N4O4S2
• 平均质量: 404.46334
• 单一同位素质量: 404.06129701
• SMILES: c1(S(=O)(=O)Nc2ccc(n3cncc3)cc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H16N4O4S2/c22-16(23)15-13-5-6-18-9-14(13)26-17(15)27(24,25)20-11-1-3-12(4-2-11)21-8-7-19-10-21/h1-4,7-8,10,18,20H,5-6,9H2,(H,22,23)
• InChIKey: PSWWTNDXUJSODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-imidazol-1-yl)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(imidazol-1-yl)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[4-(1H-imidazol-1-yl)phenyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8378453
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2876747
• LogD (pH = 7.4): -1.4611154
• Log P: -1.1581141
• 摩尔折射率: 110.7022 cm^3
• 极化性: 39.61463 Å^3
• 极化表面积: 113.32 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: 6
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.77
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4