1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine

• ChemBase编号: 643918
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CN(Cc2cocc2)CC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H25N5O3S/c1-26(23,24)21-6-3-19(4-7-21)12-16-10-17-13-20(5-8-22(17)18-16)11-15-2-9-25-14-15/h2,9-10,14H,3-8,11-13H2,1H3
• InChIKey: HIXSURSPELDOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine
• IUPAC传统名: 1-{[5-(furan-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methanesulfonylpiperazine
• 别名: 5-(3-furylmethyl)-2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-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: 0
• LogD (pH = 5.5): -1.0417942
• LogD (pH = 7.4): -0.4666179
• Log P: -0.45238116
• 摩尔折射率: 110.4814 cm^3
• 极化性: 38.87505 Å^3
• 极化表面积: 74.82 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: 0
• Log P: -0.59
• LOG S: -1.76
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 4