1-{[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine

• ChemBase编号: 485991
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CN(Cc2ncc[nH]2)CC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H25N7O2S/c1-26(24,25)22-7-4-20(5-8-22)11-14-10-15-12-21(6-9-23(15)19-14)13-16-17-2-3-18-16/h2-3,10H,4-9,11-13H2,1H3,(H,17,18)
• InChIKey: WMVZOYYDSXIDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine
• IUPAC传统名: 1-{[5-(1H-imidazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.618155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7861257
• LogD (pH = 7.4): -1.6990446
• Log P: -1.6379303
• 摩尔折射率: 110.2498 cm^3
• 极化性: 38.829205 Å^3
• 极化表面积: 90.36 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.07
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 4