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

• ChemBase编号: 860547
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H17N5/c1-16-12-25-20(13-24-16)14-27-15-26-21(18-5-3-2-4-6-18)22(27)19-9-7-17(11-23)8-10-19/h2-10,12-13,15H,14H2,1H3
• InChIKey: DZGIKLXFQCMPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{3-[(5-methylpyrazin-2-yl)methyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 4-{1-[(5-methylpyrazin-2-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): 2.8139555
• LogD (pH = 7.4): 3.032922
• Log P: 3.0368207
• 摩尔折射率: 103.7771 cm^3
• 极化性: 42.30064 Å^3
• 极化表面积: 67.39 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.46
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4