5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 671875
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C16H24N4O2S2/c1-12(2)10-19-6-7-20-15(11-19)8-14(18-20)9-17-24(21,22)16-5-4-13(3)23-16/h4-5,8,12,17H,6-7,9-11H2,1-3H3
• InChIKey: SHHSRXUHRHPSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiophene-2-sulfonamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methylthiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.106323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057366062
• LogD (pH = 7.4): 1.8177257
• Log P: 2.2898982
• 摩尔折射率: 107.6238 cm^3
• 极化性: 37.928177 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5