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

• ChemBase编号: 515463
• 分子式: C10H16N4O4S
• 平均质量: 288.32344
• 单一同位素质量: 288.08922601
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)N(C)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O4S/c1-12(2)19(16,17)13-4-5-14-8(7-13)6-9(11-14)10(15)18-3/h6H,4-5,7H2,1-3H3
• InChIKey: XIFXIISOMVQJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(dimethylsulfamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(dimethylsulfamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(dimethylamino)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): -1.0064645
• LogD (pH = 7.4): -1.006463
• Log P: -1.006463
• 摩尔折射率: 79.5062 cm^3
• 极化性: 27.04335 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.45
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2