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

• ChemBase编号: 342070
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: S(=O)(=O)(c1scc(c1)C)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1scc(c1)C)C
• InChI: InChI=1S/C16H24N4O2S2/c1-12(2)9-19-4-5-20-15(10-19)7-14(18-20)8-17-24(21,22)16-6-13(3)11-23-16/h6-7,11-12,17H,4-5,8-10H2,1-3H3
• InChIKey: WSPYMFYBHMBMDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.871915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07372673
• LogD (pH = 7.4): 1.6801001
• Log P: 2.0502355
• 摩尔折射率: 107.6087 cm^3
• 极化性: 37.924644 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