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

• ChemBase编号: 272419
• 分子式: C11H5ClF5N3O2
• 平均质量: 341.621316
• 单一同位素质量: 340.9990452
• SMILES: c1(n(ncc1C(=O)O)c1ncccc1Cl)C(C(F)(F)F)(F)F
• Canonical SMILES: Clc1cccnc1n1ncc(c1C(C(F)(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C11H5ClF5N3O2/c12-6-2-1-3-18-8(6)20-7(5(4-19-20)9(21)22)10(13,14)11(15,16)17/h1-4H,(H,21,22)
• InChIKey: SXHFMWCGGCPNRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18483175
• PubChem SID: 164328329
• PubChem CID: 52908193

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.3144479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0259708
• LogD (pH = 7.4): -0.22722724
• Log P: 3.1959693
• 摩尔折射率: 65.1565 cm^3
• 极化性: 23.359997 Å^3
• 极化表面积: 68.01 Å^2

分子性质

理化性质

• 熔点: 141 - 143°C
• 疏水性(logP): 2.627

产品相关信息

• 纯度: 95%