N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 528632
• 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(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29N5O2/c1-4-25(14-17-12-23-24(3)13-17)20(27)11-19-21(28)22-9-10-26(19)15-18-8-6-5-7-16(18)2/h5-8,12-13,19H,4,9-11,14-15H2,1-3H3,(H,22,28)
• InChIKey: ZQBBPPGGFQYYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-ethyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.056259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056882154
• LogD (pH = 7.4): 1.137432
• Log P: 1.2277588
• 摩尔折射率: 120.8859 cm^3
• 极化性: 41.882717 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.16
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6