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

• ChemBase编号: 250882
• 分子式: C14H11F3N2O3
• 平均质量: 312.2439496
• 单一同位素质量: 312.07217688
• SMILES: c1(c(n(nc1C)c1cc(C(F)(F)F)ccc1)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1c(C)nn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)
• InChIKey: DIZUBEDMZQHUFF-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}-2-oxoacetic acid
• IUPAC传统名: {3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl}(oxo)acetic acid
• 别名: {3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(oxo)acetic acid

登记号

• MDL号: MFCD07838300
• PubChem SID: 164306792
• PubChem CID: 7131609

理论计算性质

• Acid pKa: 3.0331445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27728555
• LogD (pH = 7.4): -0.69510657
• Log P: 2.3945968
• 摩尔折射率: 72.3323 cm^3
• 极化性: 26.429176 Å^3
• 极化表面积: 72.19 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: 191 - 193°C
• 疏水性(logP): 3.081

产品相关信息

• 纯度: 95%