1-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 483023
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CN(C(=O)C1)CC)C2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-23-11-14(10-18(23)25)20(26)24-8-7-16-17(12-24)22-19(21-16)13-5-4-6-15(9-13)27-2/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: RHQPTDRUJALAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 78.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.679173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08934366
• LogD (pH = 7.4): 0.3020946
• Log P: 0.30569834
• 摩尔折射率: 111.5122 cm^3
• 极化性: 39.30345 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4