4,6-dichloro-2-(methylsulfanyl)-5-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyrimidine

• ChemBase编号: 96727
• 分子式: C13H9Cl2F3N4S
• 平均质量: 381.2035696
• 单一同位素质量: 379.98770733
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1cccc(c1)C(F)(F)F)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9Cl2F3N4S/c1-23-12-20-10(14)9(11(15)21-12)6-19-22-8-4-2-3-7(5-8)13(16,17)18/h2-6,22H,1H3
• InChIKey: TYHAWJKNAPQCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dichloro-2-(methylsulfanyl)-5-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyrimidine
• IUPAC传统名: 4,6-dichloro-2-(methylsulfanyl)-5-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyrimidine
• 别名: 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde 5-[3-(trifluoromethyl)phenyl]hydrazone

登记号

• MDL号: MFCD09998153
• PubChem SID: 162083376
• PubChem CID: 9582369

理论计算性质

• Acid pKa: 15.648033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.710299
• LogD (pH = 7.4): 5.7103887
• Log P: 5.7103977
• 摩尔折射率: 91.4548 cm^3
• 极化性: 31.93434 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false