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

• ChemBase编号: 272241
• 分子式: C11H5ClF5N3O2
• 平均质量: 341.621316
• 单一同位素质量: 340.9990452
• SMILES: n1(c(c(cn1)C(=O)O)C(F)F)c1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1n1ncc(c1C(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H5ClF5N3O2/c12-6-1-4(11(15,16)17)2-18-9(6)20-7(8(13)14)5(3-19-20)10(21)22/h1-3,8H,(H,21,22)
• InChIKey: FEFBGLUZCKPGJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18380628
• PubChem SID: 164328151
• PubChem CID: 50990486

理论计算性质

• Acid pKa: 3.3259811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7253706
• LogD (pH = 7.4): -0.53625464
• Log P: 2.8844147
• 摩尔折射率: 65.5725 cm^3
• 极化性: 23.346859 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): 2.483

产品相关信息

• 纯度: 95%