4-[4-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 737129
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: c1(c2nc(C3CN(C(=O)C3)Cc3ncccc3)[nH]c2)c(sc2c1cccc2)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1[nH]cc(n1)c1c(C)sc2c1cccc2
• InChI: InChI=1S/C22H20N4OS/c1-14-21(17-7-2-3-8-19(17)28-14)18-11-24-22(25-18)15-10-20(27)26(12-15)13-16-6-4-5-9-23-16/h2-9,11,15H,10,12-13H2,1H3,(H,24,25)
• InChIKey: OPPXRFHFJXFTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[4-(2-methyl-1-benzothien-3-yl)-1H-imidazol-2-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.79215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1280754
• LogD (pH = 7.4): 3.363218
• Log P: 3.3671389
• 摩尔折射率: 109.1444 cm^3
• 极化性: 44.432606 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4