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

• ChemBase编号: 702538
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c([nH]cn3)CC2)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H19ClN4O3/c1-26-16-3-2-12(7-13(16)19)23-8-11(6-17(23)24)18(25)22-5-4-14-15(9-22)21-10-20-14/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,20,21)
• InChIKey: YZJQMAFHZFVVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34518248
• LogD (pH = 7.4): 0.1694519
• Log P: 0.18612327
• 摩尔折射率: 96.2444 cm^3
• 极化性: 36.89689 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3