ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 95694
• 分子式: C10H6Cl3F3N2O3
• 平均质量: 365.5204496
• 单一同位素质量: 363.93960976
• SMILES: n1(nc(c(c1)C(=O)OCC)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cn(nc1C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl3F3N2O3/c1-2-21-9(20)4-3-18(8(19)5(11)7(12)13)17-6(4)10(14,15)16/h3H,2H2,1H3
• InChIKey: GPNQMAJTJXQKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(trichloroprop-2-enoyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3,3-trichloroacryloyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD00104835
• PubChem SID: 162082343
• PubChem CID: 2780244

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1207964
• LogD (pH = 7.4): 3.1207964
• Log P: 3.1207964
• 摩尔折射率: 81.2299 cm^3
• 极化性: 26.185562 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true