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

• ChemBase编号: 572998
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C16H19N3O5S/c1-11-4-5-15(14(8-11)23-2)25(21,22)18-6-7-19-12(10-18)9-13(17-19)16(20)24-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: RVDAWTAFCPICOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methoxy-4-methylbenzenesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methoxy-4-methylbenzenesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-methoxy-4-methylphenyl)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): 1.4725153
• LogD (pH = 7.4): 1.4725155
• Log P: 1.4725155
• 摩尔折射率: 102.5915 cm^3
• 极化性: 35.62078 Å^3
• 极化表面积: 90.73 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: 0
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4