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

• ChemBase编号: 638743
• 分子式: C23H18N4
• 平均质量: 350.41582
• 单一同位素质量: 350.1531466
• SMILES: c1(c(ncn1CCc1ncccc1)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1n(CCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C23H18N4/c24-16-19-10-4-5-12-21(19)23-22(18-8-2-1-3-9-18)26-17-27(23)15-13-20-11-6-7-14-25-20/h1-12,14,17H,13,15H2
• InChIKey: GDHGREJNZOMCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 2-{5-phenyl-3-[2-(pyridin-2-yl)ethyl]imidazol-4-yl}benzonitrile
• 别名: 2-[4-phenyl-1-(2-pyridin-2-ylethyl)-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): 3.9460988
• LogD (pH = 7.4): 4.353151
• Log P: 4.3601356
• 摩尔折射率: 106.0419 cm^3
• 极化性: 43.253555 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: 3.63
• LOG S: -3.82
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5