2-(2,5-dioxoimidazolidin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 482545
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C16H24N6O3/c1-11(2)8-20-3-4-22-13(9-20)5-12(19-22)6-17-14(23)10-21-15(24)7-18-16(21)25/h5,11H,3-4,6-10H2,1-2H3,(H,17,23)(H,18,25)
• InChIKey: FDBSUKHXXZCSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.499217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6715713
• LogD (pH = 7.4): -1.9033132
• Log P: -1.1638465
• 摩尔折射率: 101.9355 cm^3
• 极化性: 34.775517 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -1.59
• LOG S: -1.69
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6