1-(3,5-dichloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 272124
• 分子式: C10H4Cl2F3N3O2
• 平均质量: 326.0588696
• 单一同位素质量: 324.9632664
• SMILES: n1(c(c(cn1)C(=O)O)C(F)(F)F)c1ncc(cc1Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)Cl)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H4Cl2F3N3O2/c11-4-1-6(12)8(16-2-4)18-7(10(13,14)15)5(3-17-18)9(19)20/h1-3H,(H,19,20)
• InChIKey: HFQVASHHJCLSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(3,5-dichloropyridin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-(3,5-dichloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD18089505
• PubChem SID: 164328034
• PubChem CID: 50990494

理论计算性质

• Acid pKa: 3.2871373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90365136
• LogD (pH = 7.4): -0.32956633
• Log P: 3.0993712
• 摩尔折射率: 65.2933 cm^3
• 极化性: 23.674213 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): 2.494

产品相关信息

• 纯度: 95%