3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanoic acid

• ChemBase编号: 24910
• 分子式: C9H10ClF3N2O2
• 平均质量: 270.6361096
• 单一同位素质量: 270.03828991
• SMILES: c1(nn(c(c1Cl)C)CC(C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)C(Cn1nc(c(c1C)Cl)C(F)(F)F)C
• InChI: InChI=1S/C9H10ClF3N2O2/c1-4(8(16)17)3-15-5(2)6(10)7(14-15)9(11,12)13/h4H,3H2,1-2H3,(H,16,17)
• InChIKey: VTPPXRQWBYAJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanoic acid
• IUPAC传统名: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid
• 别名: 3-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanoic acid

登记号

• MDL号: MFCD09971825
• PubChem SID: 160988217
• PubChem CID: 46736058

理论计算性质

• Acid pKa: 3.4557097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.692096
• LogD (pH = 7.4): -0.66177744
• Log P: 2.726393
• 摩尔折射率: 65.8761 cm^3
• 极化性: 20.270538 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false