5-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 332129
• 分子式: C13H9F4N3O3
• 平均质量: 331.2224728
• 单一同位素质量: 331.05800404
• SMILES: c1(c(C(=O)NCc2cc(C(F)(F)F)ccc2F)[nH]cn1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1CNC(=O)c1[nH]cnc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H9F4N3O3/c14-8-2-1-7(13(15,16)17)3-6(8)4-18-11(21)9-10(12(22)23)20-5-19-9/h1-3,5H,4H2,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: JKUIOOJRVHRUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-fluoro-5-(trifluoromethyl)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3348813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07604975
• LogD (pH = 7.4): -1.4856303
• Log P: 1.2277391
• 摩尔折射率: 70.5523 cm^3
• 极化性: 25.065603 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5