3-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 744223
• 分子式: C24H20N4
• 平均质量: 364.4424
• 单一同位素质量: 364.16879666
• SMILES: n1c(c(n(c1)CCc1ncccc1C)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)CCc1ncccc1C
• InChI: InChI=1S/C24H20N4/c1-18-7-6-13-26-22(18)12-14-28-17-27-23(20-9-3-2-4-10-20)24(28)21-11-5-8-19(15-21)16-25/h2-11,13,15,17H,12,14H2,1H3
• InChIKey: LXIYTCCRVIEYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[2-(3-methylpyridin-2-yl)ethyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[2-(3-methylpyridin-2-yl)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): 4.1527143
• LogD (pH = 7.4): 4.8572063
• Log P: 4.873557
• 摩尔折射率: 111.0831 cm^3
• 极化性: 45.012844 Å^3
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.31
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5