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

• ChemBase编号: 276244
• 分子式: C12H7ClF5N3O2
• 平均质量: 355.647896
• 单一同位素质量: 355.01469526
• SMILES: n1(c(c(c(n1)C)C(=O)O)C(F)F)c1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1n1nc(c(c1C(F)F)C(=O)O)C)C(F)(F)F
• InChI: InChI=1S/C12H7ClF5N3O2/c1-4-7(11(22)23)8(9(14)15)21(20-4)10-6(13)2-5(3-19-10)12(16,17)18/h2-3,9H,1H3,(H,22,23)
• InChIKey: OQFXDZABGASXIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382097
• PubChem SID: 164332154
• PubChem CID: 54594079

理论计算性质

• Acid pKa: 3.1235526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.652945
• LogD (pH = 7.4): -0.44442418
• Log P: 3.0157847
• 摩尔折射率: 70.164 cm^3
• 极化性: 25.0357 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): 2.452

产品相关信息

• 纯度: 95%