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

• ChemBase编号: 123652
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: c1(c(n(nc1)c1ccc(OC(F)(F)F)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-7-10(11(18)19)6-16-17(7)8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: RDCSDRIEECLOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218005
• PubChem CID: 10660835

理论计算性质

• Acid pKa: 3.252665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1056856
• LogD (pH = 7.4): -0.091200575
• Log P: 3.34732
• 摩尔折射率: 59.8959 cm^3
• 极化性: 23.490421 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true