methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase编号: 96518
• 分子式: C20H8Cl4F6N2O3
• 平均质量: 580.0915392
• 单一同位素质量: 577.91932217
• SMILES: N1(c2c(cc(cc2Cl)C(F)(F)F)Cl)C(=O)/C(=C/c2c(cc(cc2Cl)C(F)(F)F)Cl)/C(=N1)C(=O)OC
• Canonical SMILES: COC(=O)C1=NN(C(=O)/C/1=C/c1c(Cl)cc(cc1Cl)C(F)(F)F)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H8Cl4F6N2O3/c1-35-18(34)15-10(6-9-11(21)2-7(3-12(9)22)19(25,26)27)17(33)32(31-15)16-13(23)4-8(5-14(16)24)20(28,29)30/h2-6H,1H3
• InChIKey: IZHJTCHGQXDCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methylidene}-5-oxopyrazole-3-carboxylate
• 别名: methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methylene}-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD09998149
• PubChem SID: 162083167
• PubChem CID: 5709497

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.091845
• LogD (pH = 7.4): 8.091845
• Log P: 8.091845
• 摩尔折射率: 117.3695 cm^3
• 极化性: 43.3162 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false