5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282948
• 分子式: C8H6ClF5N2O2
• 平均质量: 292.590456
• 单一同位素质量: 292.00379622
• SMILES: c1(c(nn(c1C(F)(Cl)F)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C(Cl)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6ClF5N2O2/c1-2-16-5(7(9,10)11)3(6(17)18)4(15-16)8(12,13)14/h2H2,1H3,(H,17,18)
• InChIKey: ULTDOFCTOQHSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD22392261
• PubChem SID: 180668479
• PubChem CID: 73994611

理论计算性质

• Acid pKa: 3.190406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39739496
• LogD (pH = 7.4): -0.76339024
• Log P: 2.6837318
• 摩尔折射率: 63.2539 cm^3
• 极化性: 18.435274 Å^3
• 极化表面积: 55.12 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): 1.697

产品相关信息

• 纯度: 95%