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

• ChemBase编号: 96519
• 分子式: C19H8Cl4F6N4O3
• 平均质量: 596.0942392
• 单一同位素质量: 593.92547018
• SMILES: N1(c2c(cc(cc2Cl)C(F)(F)F)Cl)C(=O)/C(=N\Nc2c(cc(cc2Cl)C(F)(F)F)Cl)/C(=N1)C(=O)OC
• Canonical SMILES: COC(=O)C1=NN(C(=O)/C/1=N\Nc1c(Cl)cc(cc1Cl)C(F)(F)F)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H8Cl4F6N4O3/c1-36-17(35)14-13(31-30-12-8(20)2-6(3-9(12)21)18(24,25)26)16(34)33(32-14)15-10(22)4-7(5-11(15)23)19(27,28)29/h2-5,30H,1H3
• InChIKey: QPIDLQQLPCBQEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01934590
• PubChem SID: 162083168
• PubChem CID: 6373570

理论计算性质

• Acid pKa: 6.8604345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 8.490654
• LogD (pH = 7.4): 7.8855867
• Log P: 8.508848
• 摩尔折射率: 119.7576 cm^3
• 极化性: 43.69426 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false