N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 471958
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1([nH]nc(c1)CNC(=O)CC1C(=O)NCCN1CCc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H31N5O2/c1-22(2,3)19-13-17(25-26-19)15-24-20(28)14-18-21(29)23-10-12-27(18)11-9-16-7-5-4-6-8-16/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: JJVDHRKLNJMVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.58062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.50625175
• LogD (pH = 7.4): 1.7436218
• Log P: 1.8453678
• 摩尔折射率: 113.7596 cm^3
• 极化性: 43.72704 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 2.88
• LOG S: -2.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8