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

• ChemBase编号: 409917
• 分子式: C14H16N4O5S2
• 平均质量: 384.43064
• 单一同位素质量: 384.05621163
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H16N4O5S2/c1-23-14(20)11-7-10-9-17(4-5-18(10)16-11)12(19)8-15-25(21,22)13-3-2-6-24-13/h2-3,6-7,15H,4-5,8-9H2,1H3
• InChIKey: SUNSGCXIUZCAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(thiophene-2-sulfonamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(thiophene-2-sulfonamido)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(2-thienylsulfonyl)amino]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04228617
• LogD (pH = 7.4): -0.05807238
• Log P: -0.04207995
• 摩尔折射率: 100.1563 cm^3
• 极化性: 35.058067 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: 0.59
• LOG S: -2.5
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5