2,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-sulfonamide

• ChemBase编号: 411641
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCC3)c(sc(c1)C)C
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C13H18N4O2S2/c1-9-5-13(10(2)20-9)21(18,19)15-7-11-6-12-8-14-3-4-17(12)16-11/h5-6,14-15H,3-4,7-8H2,1-2H3
• InChIKey: PEABHJUMVRUMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-sulfonamide
• IUPAC传统名: 2,5-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-3-sulfonamide
• 别名: 2,5-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.8498535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6779368
• LogD (pH = 7.4): 0.98870534
• Log P: 1.4157463
• 摩尔折射率: 94.4813 cm^3
• 极化性: 32.34829 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.95
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3