2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 278262
• 分子式: C9H11F3N2O2
• 平均质量: 236.1910496
• 单一同位素质量: 236.07726226
• SMILES: c1(nn(c(c1)C)CC(C(=O)O)C)C(F)(F)F
• Canonical SMILES: CC(C(=O)O)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
• InChIKey: XPHVOMAZLMVCFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04967209
• PubChem SID: 164334172
• PubChem CID: 17024664

理论计算性质

• Acid pKa: 3.8153327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43463662
• LogD (pH = 7.4): -1.1330794
• Log P: 2.1223483
• 摩尔折射率: 61.0713 cm^3
• 极化性: 18.225586 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): 1.627

产品相关信息

• 纯度: 95%