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

• ChemBase编号: 253944
• 分子式: C11H5F6N3O2
• 平均质量: 325.1667192
• 单一同位素质量: 325.02859574
• SMILES: c1(c(cnn1c1ncc(C(F)(F)F)cc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H5F6N3O2/c12-10(13,14)5-1-2-7(18-3-5)20-8(11(15,16)17)6(4-19-20)9(21)22/h1-4H,(H,21,22)
• InChIKey: VPNYSBNYKRROAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09403616
• PubChem SID: 164309854
• PubChem CID: 17485406

理论计算性质

• Acid pKa: 3.287473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5735602
• LogD (pH = 7.4): -0.65977436
• Log P: 2.7691305
• 摩尔折射率: 61.6574 cm^3
• 极化性: 21.30739 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162 - 164°C
• 疏水性(logP): 2.31

产品相关信息

• 纯度: 95%