1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 252334
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(c(cnn1c1cc(ccc1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: IFDRKBOTQQUOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD08444292
• PubChem SID: 164308244
• PubChem CID: 16227171

理论计算性质

• Acid pKa: 3.2905395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8350324
• LogD (pH = 7.4): -0.40039945
• Log P: 3.0279183
• 摩尔折射率: 62.5683 cm^3
• 极化性: 22.714153 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): 3.0

产品相关信息

• 纯度: 95%