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

• ChemBase编号: 599058
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)CC(C)C)C)c1sccc1
• Canonical SMILES: CC(CN1CC(CC1=O)c1nc(c([nH]1)C)c1cccs1)C
• InChI: InChI=1S/C16H21N3OS/c1-10(2)8-19-9-12(7-14(19)20)16-17-11(3)15(18-16)13-5-4-6-21-13/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)
• InChIKey: WYVUTSBXRHJEIF-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-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-methyl-5-(thiophen-2-yl)-3H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-[5-methyl-4-(2-thienyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.628817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0858762
• LogD (pH = 7.4): 2.4696913
• Log P: 2.4779932
• 摩尔折射率: 84.5983 cm^3
• 极化性: 33.72965 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: 2.65
• LOG S: -4.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4