4-[5-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 373802
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)Cc1ccc(cc1)C)C)c1sccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)c1nc(c([nH]1)C)c1cccs1
• InChI: InChI=1S/C20H21N3OS/c1-13-5-7-15(8-6-13)11-23-12-16(10-18(23)24)20-21-14(2)19(22-20)17-4-3-9-25-17/h3-9,16H,10-12H2,1-2H3,(H,21,22)
• InChIKey: ROZIYIGKCYOPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-methyl-5-(thiophen-2-yl)-3H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-4-[5-methyl-4-(2-thienyl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.628812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0794702
• LogD (pH = 7.4): 3.4632826
• Log P: 3.4715846
• 摩尔折射率: 100.5079 cm^3
• 极化性: 39.569103 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4