5-({2-[4-(methylsulfamoyl)phenyl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 784486
• 分子式: C16H15N3O4S2
• 平均质量: 377.438
• 单一同位素质量: 377.05039798
• SMILES: S(=O)(=O)(c1ccc(c2n(Cc3sc(C(=O)O)cc3)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H15N3O4S2/c1-17-25(22,23)13-5-2-11(3-6-13)15-18-8-9-19(15)10-12-4-7-14(24-12)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)
• InChIKey: HPAVJDUCVXFLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[4-(methylsulfamoyl)phenyl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({2-[4-(methylsulfamoyl)phenyl]imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• 别名: 5-[(2-{4-[(methylamino)sulfonyl]phenyl}-1H-imidazol-1-yl)methyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3573272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96165687
• LogD (pH = 7.4): -0.27480248
• Log P: 1.0415132
• 摩尔折射率: 104.6085 cm^3
• 极化性: 36.951687 Å^3
• 极化表面积: 101.29 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: 1.84
• LOG S: -3.52
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5