1-methyl-5-({2-[4-(pyridin-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 407073
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(ncc1)c1ccc(c2ncccc2)cc1)CC1N(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(N1C)Cn1ccnc1c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-23-17(9-10-19(23)25)14-24-13-12-22-20(24)16-7-5-15(6-8-16)18-4-2-3-11-21-18/h2-8,11-13,17H,9-10,14H2,1H3
• InChIKey: UIMHJXVFGLVAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({2-[4-(pyridin-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-({2-[4-(pyridin-2-yl)phenyl]imidazol-1-yl}methyl)pyrrolidin-2-one
• 别名: 1-methyl-5-{[2-(4-pyridin-2-ylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8450136
• LogD (pH = 7.4): 2.430669
• Log P: 2.4509342
• 摩尔折射率: 106.4742 cm^3
• 极化性: 39.028664 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4