methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 715777
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(S(=O)(=O)NC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C16H20N4O4S/c1-17-25(22,23)14-5-3-12(4-6-14)10-19-7-8-20-13(11-19)9-15(18-20)16(21)24-2/h3-6,9,17H,7-8,10-11H2,1-2H3
• InChIKey: BWWRAQGTYFFGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{4-[(methylamino)sulfonyl]benzyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.175627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55517054
• LogD (pH = 7.4): 0.7204397
• Log P: 0.83448607
• 摩尔折射率: 104.7331 cm^3
• 极化性: 36.421833 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 1.16
• LOG S: -1.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5