6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide

• ChemBase编号: 96688
• 分子式: C14H9ClF3N3O
• 平均质量: 327.6889696
• 单一同位素质量: 327.03862426
• SMILES: N(C(=O)c1cnc(cc1)Cl)C(=N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC(=N)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3O/c15-11-6-3-9(7-20-11)13(22)21-12(19)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H2,19,21,22)
• InChIKey: RKWKPPYHOVDVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• 别名: N3-imino[4-(trifluoromethyl)phenyl]methyl-6-chloronicotinamide

登记号

• MDL号: MFCD00662846
• PubChem SID: 162083337
• PubChem CID: 2781918

理论计算性质

• Acid pKa: 10.313429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1569827
• LogD (pH = 7.4): 3.1631734
• Log P: 3.1637282
• 摩尔折射率: 87.5277 cm^3
• 极化性: 27.589138 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true