1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 280105
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: c1(n(ncc1C(=O)O)c1c(OC)cccc1)C(F)(F)F
• Canonical SMILES: COc1ccccc1n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: KPUUIGGXHBRGDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 618070-64-7
• MDL号: MFCD03934810
• PubChem SID: 180665636
• PubChem CID: 3385030

理论计算性质

• Acid pKa: 3.2902155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16368988
• LogD (pH = 7.4): -1.0715469
• Log P: 2.3568256
• 摩尔折射率: 63.9903 cm^3
• 极化性: 23.551895 Å^3
• 极化表面积: 64.35 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): 2.392

产品相关信息

• 纯度: 95%