N-ethyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 862035
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-3-24(13-14-26-11-6-9-23-26)20(27)15-19-21(28)22-10-12-25(19)16-18-8-5-4-7-17(18)2/h4-9,11,19H,3,10,12-16H2,1-2H3,(H,22,28)
• InChIKey: BKKDKGMRSGYQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.124285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012763897
• LogD (pH = 7.4): 1.2078874
• Log P: 1.3050065
• 摩尔折射率: 120.3623 cm^3
• 极化性: 41.966103 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7