2-methyl-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline

• ChemBase编号: 705611
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1nc2c(nc1C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1nc2ccccc2nc1C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H34N6O2/c1-18(2)8-11-32-24-9-10-30(17-23-19(3)27-21-6-4-5-7-22(21)28-23)16-20(24)25(29-32)26(33)31-12-14-34-15-13-31/h4-7,18H,8-17H2,1-3H3
• InChIKey: VBRYQDIYWSCTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7172391
• LogD (pH = 7.4): 2.3919225
• Log P: 2.413099
• 摩尔折射率: 142.8724 cm^3
• 极化性: 51.597263 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.08
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5