methyl 5-[2-(ethanesulfonyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 337142
• 分子式: C12H17N3O5S
• 平均质量: 315.34548
• 单一同位素质量: 315.08889166
• SMILES: c1(nn2c(c1)CN(C(=O)CS(=O)(=O)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CS(=O)(=O)CC
• InChI: InChI=1S/C12H17N3O5S/c1-3-21(18,19)8-11(16)14-4-5-15-9(7-14)6-10(13-15)12(17)20-2/h6H,3-5,7-8H2,1-2H3
• InChIKey: HPJUBXZZTCJKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(ethanesulfonyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(ethanesulfonyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(ethylsulfonyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.508296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1273029
• LogD (pH = 7.4): -1.1594217
• Log P: -1.1268774
• 摩尔折射率: 85.7276 cm^3
• 极化性: 29.305916 Å^3
• 极化表面积: 98.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -3.2
• 极化表面积: 98.57 Å^2
• 可自由旋转的化学键: 5