2-(5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile

• ChemBase编号: 547086
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nccn1CC1CCN(C1)C
• InChI: InChI=1S/C20H20N4O/c1-23-10-8-15(13-23)14-24-11-9-22-20(24)19-7-6-18(25-19)17-5-3-2-4-16(17)12-21/h2-7,9,11,15H,8,10,13-14H2,1H3
• InChIKey: BLTSVJZFAAGYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}furan-2-yl)benzonitrile
• 别名: 2-(5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7961663
• LogD (pH = 7.4): 0.4505314
• Log P: 2.6711864
• 摩尔折射率: 107.7066 cm^3
• 极化性: 38.879124 Å^3
• 极化表面积: 57.99 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.5
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 4