N-(1-methyl-1H-pyrazol-4-yl)-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide

• ChemBase编号: 665929
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(=O)N(CCN(C1C)CC(=O)Nc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)8-20-6-5-19(12(3)15(20)22)10-14(21)17-13-7-16-18(4)9-13/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,17,21)
• InChIKey: MJAPQEHPHWNTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25379005
• LogD (pH = 7.4): 0.28973296
• Log P: 0.29025003
• 摩尔折射率: 97.2227 cm^3
• 极化性: 32.385513 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5