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

• ChemBase编号: 825085
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: n1c(c(n(c1)CCNc1nccc(c1)C)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(CCNc2nccc(c2)C)cnc1c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-18-10-11-26-22(14-18)27-12-13-29-17-28-23(20-7-3-2-4-8-20)24(29)21-9-5-6-19(15-21)16-25/h2-11,14-15,17H,12-13H2,1H3,(H,26,27)
• InChIKey: GTJYOOHWKZJUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile
• IUPAC传统名: 3-(3-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-phenylimidazol-4-yl)benzonitrile
• 别名: 3-(1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-phenyl-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): 3.1095357
• LogD (pH = 7.4): 4.4028206
• Log P: 4.699556
• 摩尔折射率: 116.8896 cm^3
• 极化性: 46.196365 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: 4.44
• LOG S: -6.02
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 6