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

• ChemBase编号: 477785
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCc2nn3c(c2)CNCC3)CCC1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-25(23,24)20-7-2-3-13(12-20)10-18-16(22)5-4-14-9-15-11-17-6-8-21(15)19-14/h9,13,17H,2-8,10-12H2,1H3,(H,18,22)
• InChIKey: DJTDADLCOPWRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7805393
• LogD (pH = 7.4): -2.1067193
• Log P: -1.668206
• 摩尔折射率: 106.3641 cm^3
• 极化性: 37.645153 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.5
• LOG S: -1.92
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5