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

• ChemBase编号: 755607
• 分子式: C23H19N5
• 平均质量: 365.43046
• 单一同位素质量: 365.16404563
• SMILES: n1c(c(n(c1)CCNc1cnccc1)c1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H19N5/c24-15-18-8-10-20(11-9-18)23-22(19-5-2-1-3-6-19)27-17-28(23)14-13-26-21-7-4-12-25-16-21/h1-12,16-17,26H,13-14H2
• InChIKey: XUXBGRKUSAELAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.086241
• LogD (pH = 7.4): 3.5822847
• Log P: 3.5916767
• 摩尔折射率: 111.5349 cm^3
• 极化性: 44.432003 Å^3
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.5
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 6