methyl 5-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 652642
• 分子式: C17H16N4O5S
• 平均质量: 388.39774
• 单一同位素质量: 388.08414063
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1ccc(c2ocnc2)cc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C17H16N4O5S/c1-25-17(22)15-8-13-10-20(6-7-21(13)19-15)27(23,24)14-4-2-12(3-5-14)16-9-18-11-26-16/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: XKFRIIIYKKPALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[4-(1,3-oxazol-5-yl)phenyl]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): 0.6258779
• LogD (pH = 7.4): 0.62588316
• Log P: 0.6258832
• 摩尔折射率: 106.8102 cm^3
• 极化性: 38.238857 Å^3
• 极化表面积: 107.53 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4