2-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]quinoxaline

• ChemBase编号: 420574
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCN(c1nc3c(nc1)cccc3)C2
• Canonical SMILES: O1CCCN(CC1)Cc1cc2n(n1)CCN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-5-19-18(4-1)21-13-20(22-19)25-7-8-26-17(15-25)12-16(23-26)14-24-6-3-10-27-11-9-24/h1-2,4-5,12-13H,3,6-11,14-15H2
• InChIKey: DSERGYPSFOZLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]quinoxaline
• IUPAC传统名: 2-[2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]quinoxaline
• 别名: 2-[2-(1,4-oxazepan-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55738384
• LogD (pH = 7.4): 1.6904968
• Log P: 1.7667171
• 摩尔折射率: 115.5774 cm^3
• 极化性: 40.841507 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 0.4
• LOG S: -1.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3