4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 496644
• 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)C1CN(C(=O)C1)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N4O2/c1-2-24-9-11(7-17(24)26)19(27)25-6-5-15-16(10-25)23-18(22-15)13-4-3-12(20)8-14(13)21/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,22,23)
• InChIKey: IWMBBZRPLSAERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.272148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6303755
• LogD (pH = 7.4): 0.7469964
• Log P: 0.74877346
• 摩尔折射率: 105.4818 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: 0.92
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3