3-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 523597
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H16N6O2/c23-15(14-16(24)20-13-4-2-1-3-12(13)19-14)18-8-10-7-11-9-17-5-6-22(11)21-10/h1-4,7,17H,5-6,8-9H2,(H,18,23)(H,20,24)
• InChIKey: DKBAMYCVLBSWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.956659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9490032
• LogD (pH = 7.4): -0.28079775
• Log P: 0.14591295
• 摩尔折射率: 101.6187 cm^3
• 极化性: 32.754993 Å^3
• 极化表面积: 100.41 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: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.04
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 3