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

• ChemBase编号: 705606
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(NC(=O)C)ccs1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C15H16N4O4S/c1-9(20)16-11-3-6-24-13(11)14(21)18-4-5-19-10(8-18)7-12(17-19)15(22)23-2/h3,6-7H,4-5,8H2,1-2H3,(H,16,20)
• InChIKey: HOQJBVJAJJQEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[3-(acetylamino)-2-thienyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.074621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1619663
• LogD (pH = 7.4): 1.1619579
• Log P: 1.1619667
• 摩尔折射率: 99.7605 cm^3
• 极化性: 32.52013 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4