2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 676818
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-15-20(25-21(24-15)16-7-3-2-4-8-16)22(29)26-11-12-27(19(28)14-26)18-10-6-5-9-17(18)13-23/h2-10H,11-12,14H2,1H3,(H,24,25)
• InChIKey: IAWLKVQQDJYNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.5525675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2176995
• LogD (pH = 7.4): 2.2235262
• Log P: 2.2238727
• 摩尔折射率: 118.9943 cm^3
• 极化性: 41.27174 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.86
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3