N'-(6-chloropyridine-3-carbonyl)-4-(trifluoromethyl)benzohydrazide

• ChemBase编号: 96661
• 分子式: C14H9ClF3N3O2
• 平均质量: 343.6883696
• 单一同位素质量: 343.03353888
• SMILES: N(C(=O)c1cnc(cc1)Cl)NC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)C(=O)NNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3O2/c15-11-6-3-9(7-19-11)13(23)21-20-12(22)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,20,22)(H,21,23)
• InChIKey: FBESMPKTMGDUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(6-chloropyridine-3-carbonyl)-4-(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-(6-chloropyridine-3-carbonyl)-4-(trifluoromethyl)benzohydrazide
• 别名: N'-[(6-chloropyridin-3-yl)carbonyl]-4-(trifluoromethyl)benzohydrazide

登记号

• MDL号: MFCD00208056
• PubChem SID: 162083310
• PubChem CID: 2781879

理论计算性质

• Acid pKa: 12.623645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5730085
• LogD (pH = 7.4): 2.5730069
• Log P: 2.573009
• 摩尔折射率: 78.3557 cm^3
• 极化性: 27.996208 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true