1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 369579
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)CN(Cc2cn(c(c2)C#N)CC)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H24N4O/c1-4-22-12-17(9-19(22)10-21)13-23-14-20(25)24(11-16(23)3)18-7-5-6-15(2)8-18/h5-9,12,16H,4,11,13-14H2,1-3H3
• InChIKey: FCKKAHKVMIVCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-methyl-4-(3-methylphenyl)-5-oxo-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.523067
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4324183
• LogD (pH = 7.4): 2.875973
• Log P: 2.8859308
• 摩尔折射率: 99.5727 cm^3
• 极化性: 37.872677 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4