2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide

• ChemBase编号: 84273
• 分子式: C15H19Cl2N3O
• 平均质量: 328.23686
• 单一同位素质量: 327.0905176
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C\1/CC(C)(C)CC(C1)C)Cl
• Canonical SMILES: CC1C/C(=N\NC(=O)c2cc(Cl)nc(c2)Cl)/CC(C1)(C)C
• InChI: InChI=1S/C15H19Cl2N3O/c1-9-4-11(8-15(2,3)7-9)19-20-14(21)10-5-12(16)18-13(17)6-10/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
• InChIKey: FNISVFAAEGBPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide
• 别名: N'4-(3,3,5-trimethylcyclohexyliden)-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00124993
• PubChem SID: 162071389
• PubChem CID: 5931999

理论计算性质

• Acid pKa: 9.290132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.070371
• LogD (pH = 7.4): 4.0655174
• Log P: 4.0704374
• 摩尔折射率: 86.9885 cm^3
• 极化性: 32.753723 Å^3
• 极化表面积: 54.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true