2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide

• ChemBase编号: 96699
• 分子式: C14H9ClF3N3O3
• 平均质量: 359.6877696
• 单一同位素质量: 359.0284535
• SMILES: O(c1ccccc1C(=O)NNC(=O)c1cc(ncc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nccc(c1)C(=O)NNC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3O3/c15-11-7-8(5-6-19-11)12(22)20-21-13(23)9-3-1-2-4-10(9)24-14(16,17)18/h1-7H,(H,20,22)(H,21,23)
• InChIKey: WFEPJDQIOKFYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-N'-[2-(trifluoromethoxy)benzoyl]pyridine-4-carbohydrazide
• 别名: N'-(2-chloroisonicotinoyl)-2-(trifluoromethoxy)benzohydrazide

登记号

• MDL号: MFCD02180822
• PubChem SID: 162083348
• PubChem CID: 2781937

理论计算性质

• Acid pKa: 12.436098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.126272
• LogD (pH = 7.4): 3.1262686
• Log P: 3.1262722
• 摩尔折射率: 75.4523 cm^3
• 极化性: 28.784073 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true