ethyl 1-(2-methoxyethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 357852
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)OCC
• InChI: InChI=1S/C21H25N5O3/c1-3-29-21(27)20-16-14-25(10-7-18(16)26(24-20)11-12-28-2)13-15-5-4-6-17-19(15)23-9-8-22-17/h4-6,8-9H,3,7,10-14H2,1-2H3
• InChIKey: SYHDAAYPQOYDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5252715
• LogD (pH = 7.4): 1.5641034
• Log P: 1.6231562
• 摩尔折射率: 120.252 cm^3
• 极化性: 42.946873 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.09
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5