2-chloro-N-(pyridine-4-carboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxamide

• ChemBase编号: 96144
• 分子式: C14H10ClF3N4O2
• 平均质量: 358.7030096
• 单一同位素质量: 358.04443792
• SMILES: N(C(=O)c1cc(nc(c1)OCC(F)(F)F)Cl)C(=N)c1ccncc1
• Canonical SMILES: Clc1nc(OCC(F)(F)F)cc(c1)C(=O)NC(=N)c1ccncc1
• InChI: InChI=1S/C14H10ClF3N4O2/c15-10-5-9(6-11(21-10)24-7-14(16,17)18)13(23)22-12(19)8-1-3-20-4-2-8/h1-6H,7H2,(H2,19,22,23)
• InChIKey: XBNLFIKUIYWYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(pyridine-4-carboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-(pyridine-4-carboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carboxamide
• 别名: 2-chloro-N-[imino(pyridin-4-yl)methyl]-6-(2,2,2-trifluoroethoxy)isonicotinamide

登记号

• MDL号: MFCD01566749
• PubChem SID: 162082793
• PubChem CID: 2781030

理论计算性质

• Acid pKa: 9.961097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4516006
• LogD (pH = 7.4): 2.4589264
• Log P: 2.46009
• 摩尔折射率: 91.6239 cm^3
• 极化性: 29.374706 Å^3
• 极化表面积: 87.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true