1-{4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 555714
• 分子式: C15H12N4O3S
• 平均质量: 328.34578
• 单一同位素质量: 328.06301126
• SMILES: c1(ncn(c1)c1ccc(C(=O)Nc2nc(cs2)C)cc1)C(=O)O
• Canonical SMILES: Cc1csc(n1)NC(=O)c1ccc(cc1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C15H12N4O3S/c1-9-7-23-15(17-9)18-13(20)10-2-4-11(5-3-10)19-6-12(14(21)22)16-8-19/h2-8H,1H3,(H,21,22)(H,17,18,20)
• InChIKey: RHNNZYMHLJSGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 1-{4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl}imidazole-4-carboxylic acid
• 别名: 1-(4-{[(4-methyl-1,3-thiazol-2-yl)amino]carbonyl}phenyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2321513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.837209
• LogD (pH = 7.4): -0.5923819
• Log P: 1.0930077
• 摩尔折射率: 95.6973 cm^3
• 极化性: 31.97149 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4