2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide

• ChemBase编号: 96737
• 分子式: C12H6Cl3F3N4O
• 平均质量: 385.5564496
• 单一同位素质量: 383.95592853
• SMILES: n1c(c(cc(c1)Cl)C(F)(F)F)NNC(=O)c1cc(cnc1Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)NNC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H6Cl3F3N4O/c13-5-1-7(9(15)19-3-5)11(23)22-21-10-8(12(16,17)18)2-6(14)4-20-10/h1-4H,(H,20,21)(H,22,23)
• InChIKey: GIURYSNTBYIDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide
• IUPAC传统名: 2,5-dichloro-N'-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carbohydrazide
• 别名: N'3-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-2,5-dichloropyridine-3-carbohydrazide

登记号

• MDL号: MFCD00833283
• PubChem SID: 162083386
• PubChem CID: 2782007

理论计算性质

• Acid pKa: 10.07275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9952042
• LogD (pH = 7.4): 3.9945433
• Log P: 3.9953616
• 摩尔折射率: 82.2661 cm^3
• 极化性: 29.436634 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true