ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 788394
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)CCCc1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-3-35-28(34)27-22-18-32(19-25-20(2)29-23-13-7-8-14-24(23)30-25)17-15-26(22)33(31-27)16-9-12-21-10-5-4-6-11-21/h4-8,10-11,13-14H,3,9,12,15-19H2,1-2H3
• InChIKey: CDLSMCVIUFRCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3-methyl-2-quinoxalinyl)methyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0435534
• LogD (pH = 7.4): 4.3353386
• Log P: 4.340677
• 摩尔折射率: 147.2464 cm^3
• 极化性: 53.55284 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.58
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7