2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 743395
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H22N4O2/c1-4-23-14(2)11-17(15(23)3)20(26)22-9-10-24(19(25)13-22)18-8-6-5-7-16(18)12-21/h5-8,11H,4,9-10,13H2,1-3H3
• InChIKey: FUQBSXWHYXGECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7916515
• LogD (pH = 7.4): 1.7916515
• Log P: 1.7916515
• 摩尔折射率: 100.8637 cm^3
• 极化性: 37.268772 Å^3
• 极化表面积: 69.34 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.08
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3