2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 473365
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(n2nccc2)ccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)15-25-11-9-22-20(28)18(25)13-19(27)23-14-16-6-4-7-17(12-16)26-10-5-8-24-26/h4-8,10,12,18H,9,11,13-15H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: ZLVHPASXVSQWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.315088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11036183
• LogD (pH = 7.4): 1.4350613
• Log P: 1.6896427
• 摩尔折射率: 109.1874 cm^3
• 极化性: 42.71397 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 3.07
• LOG S: -2.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7