2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 450332
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-6-7-14-10-15(22-21-14)12-23(5)17(25)11-16-18(26)20-8-9-24(16)13-19(2,3)4/h10,16H,6-9,11-13H2,1-5H3,(H,20,26)(H,21,22)
• InChIKey: XLUKGWCTTXEVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34984955
• LogD (pH = 7.4): 1.1560572
• Log P: 1.3798085
• 摩尔折射率: 103.1623 cm^3
• 极化性: 39.741905 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.56
• LOG S: -1.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6