2-[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 710752
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC(=O)Nc1cnn(c1)C)C1CCNCC1
• InChI: InChI=1S/C17H26N6O3/c1-3-6-17(12-4-7-18-8-5-12)15(25)23(16(26)21-17)11-14(24)20-13-9-19-22(2)10-13/h9-10,12,18H,3-8,11H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: AWCJTKJUSWJLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(2,5-dioxo-4-piperidin-4-yl-4-propylimidazolidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.056205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3913295
• LogD (pH = 7.4): -2.7208095
• Log P: -0.5425587
• 摩尔折射率: 107.7661 cm^3
• 极化性: 36.601135 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6