3-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]benzonitrile

• ChemBase编号: 520060
• 分子式: C22H16N4
• 平均质量: 336.38924
• 单一同位素质量: 336.13749653
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)Cc1cnccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H16N4/c23-13-17-6-4-10-20(12-17)22-21(19-8-2-1-3-9-19)25-16-26(22)15-18-7-5-11-24-14-18/h1-12,14,16H,15H2
• InChIKey: RRVYEVZCYCJYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]benzonitrile
• IUPAC传统名: 3-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]benzonitrile
• 别名: 3-[4-phenyl-1-(pyridin-3-ylmethyl)-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): 3.6507902
• LogD (pH = 7.4): 4.0350256
• Log P: 4.041651
• 摩尔折射率: 101.8647 cm^3
• 极化性: 41.482887 Å^3
• 极化表面积: 54.5 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: 3.3
• LOG S: -3.44
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4