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

• ChemBase编号: 664836
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H22N4O2/c1-13-18(14(2)22-19(13)15(3)25)20(26)24-10-8-23(9-11-24)17-7-5-4-6-16(17)12-21/h4-7,22H,8-11H2,1-3H3
• InChIKey: DYRIMERQJIXWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1360865
• LogD (pH = 7.4): 2.1360865
• Log P: 2.1360898
• 摩尔折射率: 102.43 cm^3
• 极化性: 37.35024 Å^3
• 极化表面积: 80.2 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: 1
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3