3-[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase编号: 695230
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)N2CCC(CC2)O)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C16H26N4O4S/c1-2-25(23,24)19-9-10-20-14(12-19)11-13(17-20)3-4-16(22)18-7-5-15(21)6-8-18/h11,15,21H,2-10,12H2,1H3
• InChIKey: AKYPENIQUGSROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(ethanesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-{3-[5-(ethylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7634364
• LogD (pH = 7.4): -1.7633895
• Log P: -1.7633889
• 摩尔折射率: 104.9819 cm^3
• 极化性: 36.855587 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.45
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4