2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 629535
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(ncc(c1)CCNC(=O)CC1N(CC(C)(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-22(2,3)16-26-12-11-24-21(29)19(26)13-20(28)23-10-9-17-14-25-27(15-17)18-7-5-4-6-8-18/h4-8,14-15,19H,9-13,16H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: KRWIFKFCVUOFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.098192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19374837
• LogD (pH = 7.4): 1.730728
• Log P: 1.9783039
• 摩尔折射率: 113.9424 cm^3
• 极化性: 44.558224 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 3.02
• LOG S: -2.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8