5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

• ChemBase编号: 709608
• 分子式: C15H13N3O3S2
• 平均质量: 347.41202
• 单一同位素质量: 347.03983329
• SMILES: n1(c2sc(C(=O)N(C)C)cc2)c(c2sc(cc2)C(=O)O)ncc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)n1ccnc1c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C15H13N3O3S2/c1-17(2)14(19)10-5-6-12(23-10)18-8-7-16-13(18)9-3-4-11(22-9)15(20)21/h3-8H,1-2H3,(H,20,21)
• InChIKey: CAZLXTBJXQNEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]imidazol-2-yl}thiophene-2-carboxylic acid
• 别名: 5-(1-{5-[(dimethylamino)carbonyl]-2-thienyl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1802313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0060326
• LogD (pH = 7.4): -0.48124808
• Log P: 1.5011108
• 摩尔折射率: 107.9598 cm^3
• 极化性: 33.317776 Å^3
• 极化表面积: 75.43 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: 2.51
• LOG S: -3.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4