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

• ChemBase编号: 844905
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: n1c(C2CN(C(=O)C2)Cc2ccncc2)[nH]cc1c1cscc1
• Canonical SMILES: O=C1CC(CN1Cc1ccncc1)c1[nH]cc(n1)c1cscc1
• InChI: InChI=1S/C17H16N4OS/c22-16-7-14(10-21(16)9-12-1-4-18-5-2-12)17-19-8-15(20-17)13-3-6-23-11-13/h1-6,8,11,14H,7,9-10H2,(H,19,20)
• InChIKey: QDBZOQXLVWRSDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.20086
• LogD (pH = 7.4): 1.538639
• Log P: 1.5442233
• 摩尔折射率: 88.376 cm^3
• 极化性: 35.127186 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: 0.72
• LOG S: -1.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4