6-chloro-N-[(2,4-dichlorophenyl)methyl]-N-propyl-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96150
• 分子式: C17H14Cl3F3N2O
• 平均质量: 425.6600696
• 单一同位素质量: 424.01238078
• SMILES: N(C(=O)c1cnc(cc1C(F)(F)F)Cl)(Cc1c(cc(cc1)Cl)Cl)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(cc1C(F)(F)F)Cl)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H14Cl3F3N2O/c1-2-5-25(9-10-3-4-11(18)6-14(10)19)16(26)12-8-24-15(20)7-13(12)17(21,22)23/h3-4,6-8H,2,5,9H2,1H3
• InChIKey: UDNZWIGJPRVQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(2,4-dichlorophenyl)methyl]-N-propyl-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(2,4-dichlorophenyl)methyl]-N-propyl-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N3-(2,4-dichlorobenzyl)-N3-propyl-6-chloro-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD00179698
• PubChem SID: 162082799
• PubChem CID: 2781036

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5675287
• LogD (pH = 7.4): 5.567529
• Log P: 5.567529
• 摩尔折射率: 98.1075 cm^3
• 极化性: 36.207817 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false