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

• ChemBase编号: 643007
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)12-25-7-8-26-18(13-25)9-17(24-26)11-22-20(28)14-27-21(29)19-6-4-3-5-16(19)10-23-27/h3-6,9-10,15H,7-8,11-14H2,1-2H3,(H,22,28)
• InChIKey: QDTRTJFNDMVHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.231462
• LogD (pH = 7.4): 0.5368323
• Log P: 1.276263
• 摩尔折射率: 123.0669 cm^3
• 极化性: 41.740356 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.31
• LOG S: -3.65
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6