3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 553799
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C17H24N6O4/c1-11(2)18-14(24)4-3-12-7-13-8-21(5-6-23(13)20-12)16(26)10-22-9-15(25)19-17(22)27/h7,11H,3-6,8-10H2,1-2H3,(H,18,24)(H,19,25,27)
• InChIKey: BYYYCSKVOJTUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide
• 别名: 3-{5-[(2,4-dioxo-1-imidazolidinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 9.6177435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0610735
• LogD (pH = 7.4): -2.063586
• Log P: -2.060993
• 摩尔折射率: 106.4386 cm^3
• 极化性: 36.442715 Å^3
• 极化表面积: 116.64 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: -2.18
• LOG S: -1.39
• 极化表面积: 116.64 Å^2
• 可自由旋转的化学键: 6