methyl 5-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 431216
• 分子式: C15H14N4O6S
• 平均质量: 378.35986
• 单一同位素质量: 378.06340519
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C15H14N4O6S/c1-23-15(20)11-8-10-9-18(6-7-19(10)17-11)26(21,22)14-3-2-12(24-14)13-4-5-16-25-13/h2-5,8H,6-7,9H2,1H3
• InChIKey: QKXGDGYSQONLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(1,2-oxazol-5-yl)furan-2-ylsulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-isoxazol-5-yl-2-furyl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19807443
• LogD (pH = 7.4): 0.19807489
• Log P: 0.1980749
• 摩尔折射率: 99.187 cm^3
• 极化性: 35.24328 Å^3
• 极化表面积: 120.67 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: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.05
• 极化表面积: 120.67 Å^2
• 可自由旋转的化学键: 4