5-(chlorodifluoromethyl)-1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 276529
• 分子式: C11H7Cl2F2N3O2
• 平均质量: 322.0949864
• 单一同位素质量: 320.98833828
• SMILES: c1(n(nc(c1C(=O)O)C)c1ncccc1Cl)C(F)(F)Cl
• Canonical SMILES: Clc1cccnc1n1nc(c(c1C(Cl)(F)F)C(=O)O)C
• InChI: InChI=1S/C11H7Cl2F2N3O2/c1-5-7(10(19)20)8(11(13,14)15)18(17-5)9-6(12)3-2-4-16-9/h2-4H,1H3,(H,19,20)
• InChIKey: BLUGZARONXQMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chlorodifluoromethyl)-1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(chlorodifluoromethyl)-1-(3-chloropyridin-2-yl)-3-methylpyrazole-4-carboxylic acid
• 别名: 5-(chlorodifluoromethyl)-1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD19382217
• PubChem SID: 164332439
• PubChem CID: 54594230

理论计算性质

• Acid pKa: 3.1022346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4523825
• LogD (pH = 7.4): -0.6296605
• Log P: 2.8333833
• 摩尔折射率: 69.9148 cm^3
• 极化性: 25.418678 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.416

产品相关信息

• 纯度: 95%