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

• ChemBase编号: 494756
• 分子式: C14H15N5O3S2
• 平均质量: 365.4306
• 单一同位素质量: 365.06163137
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=S(=O)(c1ccc(s1)c1nocc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H15N5O3S2/c20-24(21,14-2-1-13(23-14)12-3-6-22-18-12)16-8-10-7-11-9-15-4-5-19(11)17-10/h1-3,6-7,15-16H,4-5,8-9H2
• InChIKey: AHBMSFMCJGTIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.628236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4062178
• LogD (pH = 7.4): 0.23796628
• Log P: 0.44817922
• 摩尔折射率: 99.5189 cm^3
• 极化性: 35.797607 Å^3
• 极化表面积: 102.05 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: 2
• Log P: -0.95
• LOG S: -0.04
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4