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

• ChemBase编号: 467520
• 分子式: C12H14N4O5S
• 平均质量: 326.32836
• 单一同位素质量: 326.06849057
• SMILES: S(=O)(=O)(c1c(onc1)C)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C12H14N4O5S/c1-8-11(6-13-21-8)22(18,19)15-3-4-16-9(7-15)5-10(14-16)12(17)20-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: JJHRYNVEKKXKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(5-methyl-1,2-oxazol-4-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-methylisoxazol-4-yl)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): -0.31912822
• LogD (pH = 7.4): -0.31912792
• Log P: -0.31912792
• 摩尔折射率: 87.6788 cm^3
• 极化性: 29.253923 Å^3
• 极化表面积: 107.53 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: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.82
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3