2-{1-[2-(dimethylamino)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 827101
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c1(c(ncn1CCN(C)C)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1n(CCN(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H20N4/c1-23(2)12-13-24-15-22-19(16-8-4-3-5-9-16)20(24)18-11-7-6-10-17(18)14-21/h3-11,15H,12-13H2,1-2H3
• InChIKey: QJFJSFKFTTUREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 2-{3-[2-(dimethylamino)ethyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 2-{1-[2-(dimethylamino)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22108014
• LogD (pH = 7.4): 1.8461063
• Log P: 3.5534947
• 摩尔折射率: 97.4281 cm^3
• 极化性: 39.852978 Å^3
• 极化表面积: 44.85 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: 0
• Log P: 3.15
• LOG S: -3.46
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5