4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

• ChemBase编号: 280321
• 分子式: C11H7F3N2O2
• 平均质量: 256.1806896
• 单一同位素质量: 256.04596213
• SMILES: c1(c(nc([nH]1)C(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(nc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)10-15-7(8(16-10)9(17)18)6-4-2-1-3-5-6/h1-5H,(H,15,16)(H,17,18)
• InChIKey: LPTQKTRSHLWSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
• IUPAC传统名: 5-phenyl-2-(trifluoromethyl)-3H-imidazole-4-carboxylic acid
• 别名: 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

登记号

• MDL号: MFCD09802210
• PubChem SID: 180665852
• PubChem CID: 25324061

理论计算性质

• Acid pKa: 3.477472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7115302
• LogD (pH = 7.4): -0.46712917
• Log P: 2.7208288
• 摩尔折射率: 56.3616 cm^3
• 极化性: 21.604883 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.42

产品相关信息

• 纯度: 95%