5-(chlorodifluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282949
• 分子式: C8H6ClF5N2O3
• 平均质量: 308.589856
• 单一同位素质量: 307.99871084
• SMILES: c1(c(nn(c1C(F)(Cl)F)CCO)C(F)(F)F)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1C(Cl)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6ClF5N2O3/c9-7(10,11)5-3(6(18)19)4(8(12,13)14)15-16(5)1-2-17/h17H,1-2H2,(H,18,19)
• InChIKey: OLDQPRRPSBJRLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392262
• PubChem SID: 180668480
• PubChem CID: 73994612

理论计算性质

• Acid pKa: 3.1901596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6497443
• LogD (pH = 7.4): -1.8103424
• Log P: 1.6368217
• 摩尔折射率: 64.7976 cm^3
• 极化性: 19.202501 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.476

产品相关信息

• 纯度: 95%