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

• ChemBase编号: 827780
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(S(=O)(=O)C)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H17N3O5S/c1-24-16(21)14-9-12-10-18(7-8-19(12)17-14)15(20)11-3-5-13(6-4-11)25(2,22)23/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: SXDYMDUVIKWACR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669556
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2016832
• LogD (pH = 7.4): 0.20168343
• Log P: 0.20168343
• 摩尔折射率: 102.0112 cm^3
• 极化性: 34.893044 Å^3
• 极化表面积: 98.57 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: 0.27
• LOG S: -3.39
• 极化表面积: 98.57 Å^2
• 可自由旋转的化学键: 4