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

• ChemBase编号: 773866
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H15N5O4/c1-26-17(25)13-8-10-9-21(6-7-22(10)20-13)16(24)14-15(23)19-12-5-3-2-4-11(12)18-14/h2-5,8H,6-7,9H2,1H3,(H,19,23)
• InChIKey: IUSRHCOGNRSGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(3-oxo-4H-quinoxaline-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.998396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.919094
• LogD (pH = 7.4): 0.91899157
• Log P: 0.9190956
• 摩尔折射率: 105.4429 cm^3
• 极化性: 33.976826 Å^3
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.1
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 3