1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 272152
• 分子式: C11H4ClF6N3O2
• 平均质量: 359.6117792
• 单一同位素质量: 358.98962338
• SMILES: n1(c(c(cn1)C(=O)O)C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1n1ncc(c1C(F)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6N3O2/c12-6-1-4(10(13,14)15)2-19-8(6)21-7(11(16,17)18)5(3-20-21)9(22)23/h1-3H,(H,22,23)
• InChIKey: VGWOABJDCVHEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD18089514
• PubChem SID: 164328062
• PubChem CID: 50990493

理论计算性质

• Acid pKa: 3.2871406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1774554
• LogD (pH = 7.4): -0.05576246
• Log P: 3.3731751
• 摩尔折射率: 66.4622 cm^3
• 极化性: 23.355312 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

• 疏水性(logP): 2.696

产品相关信息

• 纯度: 95%