8-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinoline

• ChemBase编号: 779807
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(Cc1c3ncccc3ccc1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cccc2c1nccc2)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c27-21(25-9-11-28-12-10-25)19-13-18-15-24(7-8-26(18)23-19)14-17-4-1-3-16-5-2-6-22-20(16)17/h1-6,13H,7-12,14-15H2
• InChIKey: YHRZOIUWCBFGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinoline
• IUPAC传统名: 8-{[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}quinoline
• 别名: 8-{[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7699217
• LogD (pH = 7.4): 1.4188675
• Log P: 1.4384489
• 摩尔折射率: 117.5208 cm^3
• 极化性: 41.59177 Å^3
• 极化表面积: 63.49 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: 1.05
• LOG S: -2.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3