2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 642217
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(cc([nH]1)CNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccccc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: PMDOETSUGVDSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6760759
• LogD (pH = 7.4): 1.7889004
• Log P: 1.861085
• 摩尔折射率: 109.1548 cm^3
• 极化性: 41.959476 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7