2-(4-phenyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-5-yl)benzonitrile

• ChemBase编号: 667775
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(C#N)cccc1)Cc1nc(on1)C(C)C
• Canonical SMILES: N#Cc1ccccc1c1n(cnc1c1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C22H19N5O/c1-15(2)22-25-19(26-28-22)13-27-14-24-20(16-8-4-3-5-9-16)21(27)18-11-7-6-10-17(18)12-23/h3-11,14-15H,13H2,1-2H3
• InChIKey: KNWWSUXDOWBNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-5-yl)benzonitrile
• IUPAC传统名: 2-{3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 2-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6975565
• LogD (pH = 7.4): 4.8609447
• Log P: 4.8635545
• 摩尔折射率: 107.7905 cm^3
• 极化性: 42.816456 Å^3
• 极化表面积: 80.53 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -5.02
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5