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

• ChemBase编号: 253476
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: c1(c(n(nc1)c1ncc(C(F)(F)F)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-8(10(18)19)5-16-17(6)9-3-2-7(4-15-9)11(12,13)14/h2-5H,1H3,(H,18,19)
• InChIKey: QWUOVGDXFAZAAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09040533
• PubChem SID: 164309386
• PubChem CID: 16227845

理论计算性质

• Acid pKa: 3.2457235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07314877
• LogD (pH = 7.4): -1.2681541
• Log P: 2.1708422
• 摩尔折射率: 60.9559 cm^3
• 极化性: 21.334991 Å^3
• 极化表面积: 68.01 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): 2.287

产品相关信息

• 纯度: 95%