N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonylpropanamide

• ChemBase编号: 564348
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c12n(nc(c1)CNC(=O)CCS(=O)(=O)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCS(=O)(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O3S/c1-25(23,24)10-7-17(22)18-12-14-11-16-13-20(8-9-21(16)19-14)15-5-3-2-4-6-15/h11,15H,2-10,12-13H2,1H3,(H,18,22)
• InChIKey: HLRBTVBCLZBLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonylpropanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonylpropanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.034915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4878407
• LogD (pH = 7.4): -0.77886796
• Log P: -0.2941045
• 摩尔折射率: 108.4121 cm^3
• 极化性: 38.32348 Å^3
• 极化表面积: 84.3 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: -0.54
• LOG S: -2.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6