2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase编号: 245027
• 分子式: C9H11F3N2O2
• 平均质量: 236.1910496
• 单一同位素质量: 236.07726226
• SMILES: n1(nc(c(c1C)CC(=O)O)C)CC(F)(F)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)CC(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16)
• InChIKey: UCFGWZYLWDZPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid
• 别名: 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid

登记号

• MDL号: MFCD19611407
• PubChem SID: 164300937
• PubChem CID: 63935788

理论计算性质

• Acid pKa: 3.983229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27050027
• LogD (pH = 7.4): -1.8821036
• Log P: 0.9230407
• 摩尔折射率: 61.4603 cm^3
• 极化性: 18.095985 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

• 熔点: 157 - 159°C
• 疏水性(logP): 0.26

产品相关信息

• 纯度: 95%