5-[1-(carboxymethyl)-3-(4-chlorophenoxymethyl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 632576
• 分子式: C15H12ClN5O5
• 平均质量: 377.73928
• 单一同位素质量: 377.05269619
• SMILES: c1(c2c(nc[nH]2)C(=O)O)n(nc(n1)COc1ccc(Cl)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]cnc1C(=O)O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClN5O5/c16-8-1-3-9(4-2-8)26-6-10-19-14(21(20-10)5-11(22)23)12-13(15(24)25)18-7-17-12/h1-4,7H,5-6H2,(H,17,18)(H,22,23)(H,24,25)
• InChIKey: MHIWSFVWTKTXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(carboxymethyl)-3-(4-chlorophenoxymethyl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[2-(carboxymethyl)-5-(4-chlorophenoxymethyl)-1,2,4-triazol-3-yl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{1-(carboxymethyl)-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-5-yl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.868822
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.2089682
• LogD (pH = 7.4): -5.5333576
• Log P: 0.3268681
• 摩尔折射率: 110.4295 cm^3
• 极化性: 34.08476 Å^3
• 极化表面积: 143.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.61
• 极化表面积: 143.22 Å^2
• 可自由旋转的化学键: 7