5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 243473
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(nc([nH]c1C)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-6-9(11(18)19)17-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
• InChIKey: HRUGKWPGIJLEOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08276076
• PubChem SID: 164299383
• PubChem CID: 43445097

理论计算性质

• Acid pKa: 1.2718649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.110033
• LogD (pH = 7.4): -0.09735909
• Log P: 1.2603447
• 摩尔折射率: 72.122 cm^3
• 极化性: 22.716846 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): 3.312

产品相关信息

• 纯度: 95%