4-[4-methyl-5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 836168
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1([nH]c(nc1C)C1CN(C(=O)C1)C(C)C)c1sc(cc1)C
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)c1ccc(s1)C)C)C
• InChI: InChI=1S/C16H21N3OS/c1-9(2)19-8-12(7-14(19)20)16-17-11(4)15(18-16)13-6-5-10(3)21-13/h5-6,9,12H,7-8H2,1-4H3,(H,17,18)
• InChIKey: RDLQQESCHOQGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-methyl-5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-[4-methyl-5-(5-methyl-2-thienyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.396852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8462256
• LogD (pH = 7.4): 2.1140153
• Log P: 2.1188934
• 摩尔折射率: 84.7691 cm^3
• 极化性: 33.63322 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3