2,6-dichloro-N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-4-carbohydrazide

• ChemBase编号: 84492
• 分子式: C12H6Cl4N4O
• 平均质量: 364.01424
• 单一同位素质量: 361.92957155
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(/C=N/NC(=O)c2cc(Cl)nc(c2)Cl)cc(n1)Cl
• InChI: InChI=1S/C12H6Cl4N4O/c13-8-1-6(2-9(14)18-8)5-17-20-12(21)7-3-10(15)19-11(16)4-7/h1-5H,(H,20,21)
• InChIKey: LQQVUTUNYVJADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-4-carbohydrazide
• 别名: N'-(2,6-Dichloroisonicotinoyl)-2,6-dichloropyridine-4-carboxaldehyde hydrazone

登记号

• MDL号: MFCD02682079
• PubChem SID: 162071608
• PubChem CID: 5709573

理论计算性质

• Acid pKa: 9.282246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8246136
• LogD (pH = 7.4): 3.8196678
• Log P: 3.8246772
• 摩尔折射率: 87.3861 cm^3
• 极化性: 31.510012 Å^3
• 极化表面积: 67.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true