2-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 827362
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)NC(C)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C17H26N6O3/c1-12(2)18-15(24)17(26)22-8-9-23-13(11-22)10-14(19-23)16(25)21-6-4-20(3)5-7-21/h10,12H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: ZJEJGKQNCLCAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoacetamide
• 别名: N-isopropyl-2-[2-[(4-methylpiperazin-1-yl)carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.421606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.178428
• LogD (pH = 7.4): -1.0723847
• Log P: -1.0014539
• 摩尔折射率: 107.9149 cm^3
• 极化性: 36.48564 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.0
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3