3-chloro-1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 558264
• 分子式: C14H12ClF3N4O2
• 平均质量: 360.7188896
• 单一同位素质量: 360.06008798
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1Cc2c([nH]cn2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N4O2/c15-9-3-8(14(16,17)18)4-22(13(9)24)6-12(23)21-2-1-10-11(5-21)20-7-19-10/h3-4,7H,1-2,5-6H2,(H,19,20)
• InChIKey: QSBNOGAIOFDGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-(trifluoromethyl)pyridin-2-one
• 别名: 3-chloro-1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48513094
• LogD (pH = 7.4): 0.029497063
• Log P: 0.046167955
• 摩尔折射率: 80.9907 cm^3
• 极化性: 29.329056 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3