6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide

• ChemBase编号: 96158
• 分子式: C14H6Cl2F6N4O2
• 平均质量: 447.1194592
• 单一同位素质量: 445.97720013
• SMILES: n1c(cc(c(c1)C(=O)NNC(=O)c1cnc(cc1C(F)(F)F)Cl)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1cnc(cc1C(F)(F)F)Cl)NNC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H6Cl2F6N4O2/c15-9-1-7(13(17,18)19)5(3-23-9)11(27)25-26-12(28)6-4-24-10(16)2-8(6)14(20,21)22/h1-4H,(H,25,27)(H,26,28)
• InChIKey: FBYCFPBBPUQUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide
• IUPAC传统名: 6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide
• 别名: N'3-{[6-chloro-4-(trifluoromethyl)-3-pyridyl]carbonyl}-6-chloro-4-(trifluoromethyl)pyridine-3-carbohydrazide

登记号

• MDL号: MFCD00111832
• PubChem SID: 162082807
• PubChem CID: 2781054

理论计算性质

• Acid pKa: 11.583433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.057406
• LogD (pH = 7.4): 3.0573819
• Log P: 3.057407
• 摩尔折射率: 88.0386 cm^3
• 极化性: 30.898138 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true