2,6-dichloro-N'-[2-(trifluoromethyl)phenyl]pyridine-4-carbohydrazide

• ChemBase编号: 96083
• 分子式: C13H8Cl2F3N3O
• 平均质量: 350.1233296
• 单一同位素质量: 348.99965191
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1ccccc1C(F)(F)F)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8Cl2F3N3O/c14-10-5-7(6-11(15)19-10)12(22)21-20-9-4-2-1-3-8(9)13(16,17)18/h1-6,20H,(H,21,22)
• InChIKey: QEQGPLMWRBUTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-[2-(trifluoromethyl)phenyl]pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-[2-(trifluoromethyl)phenyl]pyridine-4-carbohydrazide
• 别名: N'4-[2-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00113967
• PubChem SID: 162082732
• PubChem CID: 2780938

理论计算性质

• Acid pKa: 12.490633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.234709
• LogD (pH = 7.4): 4.234706
• Log P: 4.234709
• 摩尔折射率: 80.366 cm^3
• 极化性: 28.250479 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true