methyl 5-(3-methanesulfonamidopropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 317595
• 分子式: C12H18N4O5S
• 平均质量: 330.36012
• 单一同位素质量: 330.0997907
• SMILES: c1(nn2c(c1)CN(C(=O)CCNS(=O)(=O)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H18N4O5S/c1-21-12(18)10-7-9-8-15(5-6-16(9)14-10)11(17)3-4-13-22(2,19)20/h7,13H,3-6,8H2,1-2H3
• InChIKey: GDIXPLRNCUEAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-methanesulfonamidopropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(3-methanesulfonamidopropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{3-[(methylsulfonyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.217922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8660322
• LogD (pH = 7.4): -1.8660897
• Log P: -1.8660313
• 摩尔折射率: 88.441 cm^3
• 极化性: 30.47223 Å^3
• 极化表面积: 110.6 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: -0.71
• LOG S: -2.31
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5