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

• ChemBase编号: 250821
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(c(n(nc1C)c1cc(C(F)(F)F)ccc1)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(C)nn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-4-24-15(23)14(22)13-9(2)20-21(10(13)3)12-7-5-6-11(8-12)16(17,18)19/h5-8H,4H2,1-3H3
• InChIKey: RCYWSYKLJDKNDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07690491
• PubChem SID: 164306731
• PubChem CID: 7131542

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5209465
• LogD (pH = 7.4): 3.521119
• Log P: 3.5211213
• 摩尔折射率: 81.85 cm^3
• 极化性: 30.275246 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 50 - 52°C
• 疏水性(logP): 4.022

产品相关信息

• 纯度: 95%