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

• ChemBase编号: 253318
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-8(11(18)19)6-16-17(7)10-5-3-2-4-9(10)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: CVXDSOGMUDHKDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09702168
• PubChem SID: 164309228
• PubChem CID: 25323564

理论计算性质

• Acid pKa: 3.2524421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55236197
• LogD (pH = 7.4): -0.64447594
• Log P: 2.7940571
• 摩尔折射率: 62.7993 cm^3
• 极化性: 22.713924 Å^3
• 极化表面积: 55.12 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): 3.377

产品相关信息

• 纯度: 95%