4-[4-(2,5-dimethylthiophen-3-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 773648
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c2nc(C3CN(C(=O)C3)CC(C)C)[nH]c2)c(sc(c1)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-10(2)8-20-9-13(6-16(20)21)17-18-7-15(19-17)14-5-11(3)22-12(14)4/h5,7,10,13H,6,8-9H2,1-4H3,(H,18,19)
• InChIKey: LNFIVUYEYFYXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5-dimethylthiophen-3-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2,5-dimethylthiophen-3-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-[4-(2,5-dimethyl-3-thienyl)-1H-imidazol-2-yl]-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.957431
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3423254
• LogD (pH = 7.4): 3.5695415
• Log P: 3.5734475
• 摩尔折射率: 89.7771 cm^3
• 极化性: 35.48152 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: 2.94
• LOG S: -4.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4