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

• ChemBase编号: 719767
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2nn3c(c2)CNCC3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H23N5O3S/c1-23(21,22)18-8-6-17(7-9-18)14(20)3-2-12-10-13-11-15-4-5-19(13)16-12/h10,15H,2-9,11H2,1H3
• InChIKey: RSZHYQGODQPWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylpiperazin-1-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-(4-methanesulfonylpiperazin-1-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[4-(methylsulfonyl)-1-piperazinyl]-3-oxopropyl}-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: 1
• LogD (pH = 5.5): -4.238707
• LogD (pH = 7.4): -2.564887
• Log P: -2.126374
• 摩尔折射率: 97.1406 cm^3
• 极化性: 33.985485 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.56
• LOG S: -1.67
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3