2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetic acid

• ChemBase编号: 257909
• 分子式: C14H13F3N2O2
• 平均质量: 298.2604296
• 单一同位素质量: 298.09291233
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c1-8-12(7-13(20)21)9(2)19(18-8)11-5-3-4-10(6-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,20,21)
• InChIKey: STKWESNKIQBSSO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09046265
• PubChem SID: 164313819
• PubChem CID: 16773898

理论计算性质

• Acid pKa: 4.1958756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.561862
• LogD (pH = 7.4): -0.144967
• Log P: 2.6588705
• 摩尔折射率: 71.4422 cm^3
• 极化性: 26.266598 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): 3.132

产品相关信息

• 纯度: 95%