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

• ChemBase编号: 276298
• 分子式: C12H6ClF6N3O2
• 平均质量: 373.6383592
• 单一同位素质量: 373.00527345
• SMILES: c1(n(nc(c1C(=O)O)C)c1ncc(C(F)(F)F)cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1n1nc(c(c1C(F)(F)F)C(=O)O)C)C(F)(F)F
• InChI: InChI=1S/C12H6ClF6N3O2/c1-4-7(10(23)24)8(12(17,18)19)22(21-4)9-6(13)2-5(3-20-9)11(14,15)16/h2-3H,1H3,(H,23,24)
• InChIKey: WZIXWCFGCYJKKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382124
• PubChem SID: 164332208
• PubChem CID: 54594115

理论计算性质

• Acid pKa: 3.0814517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.105917
• LogD (pH = 7.4): 0.03884513
• Log P: 3.5045452
• 摩尔折射率: 71.0537 cm^3
• 极化性: 25.030813 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: 167 - 169°C
• 疏水性(logP): 2.665

产品相关信息

• 纯度: 95%