4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 351498
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1([nH]c(cn1)c1cnccc1)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1ncc([nH]1)c1cccnc1
• InChI: InChI=1S/C18H17N5O/c24-17-7-15(12-23(17)11-13-3-1-5-19-8-13)18-21-10-16(22-18)14-4-2-6-20-9-14/h1-6,8-10,15H,7,11-12H2,(H,21,22)
• InChIKey: MJWQFBZOJLZOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(pyridin-3-yl)-3H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[5-(3-pyridinyl)-1H-imidazol-2-yl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.490702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4854092
• LogD (pH = 7.4): 0.065902196
• Log P: 0.080259725
• 摩尔折射率: 89.3628 cm^3
• 极化性: 35.56974 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4