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

• ChemBase编号: 359802
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)N2CCN(CC2)C)CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-17-5-7-18(8-6-17)15(21)4-3-13-11-14-12-19(24(2,22)23)9-10-20(14)16-13/h11H,3-10,12H2,1-2H3
• InChIKey: PYSSABDDJPUHCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.308379
• LogD (pH = 7.4): -1.906147
• Log P: -1.7433261
• 摩尔折射率: 102.4353 cm^3
• 极化性: 35.89088 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -1.01
• LOG S: -2.24
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3