2-chloro-N'-(4-iodophenyl)-6-methylpyridine-4-carbohydrazide

• ChemBase编号: 84487
• 分子式: C13H11ClIN3O
• 平均质量: 387.60341
• 单一同位素质量: 386.96353767
• SMILES: n1c(cc(cc1C)C(=O)NNc1ccc(cc1)I)Cl
• Canonical SMILES: Ic1ccc(cc1)NNC(=O)c1cc(C)nc(c1)Cl
• InChI: InChI=1S/C13H11ClIN3O/c1-8-6-9(7-12(14)16-8)13(19)18-17-11-4-2-10(15)3-5-11/h2-7,17H,1H3,(H,18,19)
• InChIKey: GXBZHNXVBBTHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(4-iodophenyl)-6-methylpyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-N'-(4-iodophenyl)-6-methylpyridine-4-carbohydrazide
• 别名: 2-chloro-N'-(4-iodophenyl)-6-methylisonicotinohydrazide

登记号

• MDL号: MFCD02180565
• PubChem SID: 162071603
• PubChem CID: 2782132

理论计算性质

• Acid pKa: 13.034121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5929515
• LogD (pH = 7.4): 3.5929523
• Log P: 3.5929532
• 摩尔折射率: 86.4802 cm^3
• 极化性: 31.917154 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true