2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide

• ChemBase编号: 745336
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCN(C2)C(C(=O)N)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)C(C(=O)N)C
• InChI: InChI=1S/C17H28N6O2/c1-13(17(18)25)22-9-10-23-15(12-22)11-14(19-23)3-4-16(24)21-7-5-20(2)6-8-21/h11,13H,3-10,12H2,1-2H3,(H2,18,25)
• InChIKey: KIWIWTOYFUNREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• IUPAC传统名: 2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propanamide
• 别名: 2-[2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.807639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9958735
• LogD (pH = 7.4): -1.3915693
• Log P: -1.2254542
• 摩尔折射率: 106.9638 cm^3
• 极化性: 36.87091 Å^3
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.92
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5