2,6-dichloro-4-{[2-(4-fluorophenyl)hydrazin-1-ylidene]methyl}pyridine

• ChemBase编号: 96097
• 分子式: C12H8Cl2FN3
• 平均质量: 284.1164232
• 单一同位素质量: 283.00793085
• SMILES: n1c(cc(cc1Cl)/C=N/Nc1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)N/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2FN3/c13-11-5-8(6-12(14)17-11)7-16-18-10-3-1-9(15)2-4-10/h1-7,18H
• InChIKey: JULRUYMSUUBUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-{[2-(4-fluorophenyl)hydrazin-1-ylidene]methyl}pyridine
• IUPAC传统名: 2,6-dichloro-4-{[2-(4-fluorophenyl)hydrazin-1-ylidene]methyl}pyridine
• 别名: 2,6-dichloroisonicotinaldehyde N-(4-fluorophenyl)hydrazone

登记号

• MDL号: MFCD09998133
• PubChem SID: 162082746
• PubChem CID: 5709338

理论计算性质

• Acid pKa: 17.187592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3720694
• LogD (pH = 7.4): 4.3739905
• Log P: 4.374086
• 摩尔折射率: 74.1714 cm^3
• 极化性: 26.32798 Å^3
• 极化表面积: 37.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true