1-cyclopentyl-4-[4-(4-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 592163
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)[nH]cc1c1scc(c1)C
• Canonical SMILES: Cc1csc(c1)c1c[nH]c(n1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H21N3OS/c1-11-6-15(22-10-11)14-8-18-17(19-14)12-7-16(21)20(9-12)13-4-2-3-5-13/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,18,19)
• InChIKey: KBVLAOCLNGTKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.258572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7555192
• LogD (pH = 7.4): 2.900028
• Log P: 2.902252
• 摩尔折射率: 87.1588 cm^3
• 极化性: 34.836918 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: 2.54
• LOG S: -4.49
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3