1-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}pyrrolidin-2-one

• ChemBase编号: 723810
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(N1C(=O)CCC1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C19H20F2N4O2/c1-11(25-7-2-3-17(25)26)19(27)24-8-6-15-16(10-24)23-18(22-15)13-5-4-12(20)9-14(13)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,22,23)
• InChIKey: TXVKRAUOPIPDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-{2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-methyl-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.272138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94166696
• LogD (pH = 7.4): 1.058284
• Log P: 1.0600611
• 摩尔折射率: 105.2258 cm^3
• 极化性: 36.20127 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: 1.09
• LOG S: -2.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3