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

• ChemBase编号: 348828
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O2/c1-3-34-27(33)26-21-17-31(18-24-19(2)28-22-11-7-8-12-23(22)29-24)15-14-25(21)32(30-26)16-13-20-9-5-4-6-10-20/h4-12H,3,13-18H2,1-2H3
• InChIKey: JUNOHNYMEJOIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3-methyl-2-quinoxalinyl)methyl]-1-(2-phenylethyl)-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): 3.5990982
• LogD (pH = 7.4): 3.8907728
• Log P: 3.8961082
• 摩尔折射率: 142.6454 cm^3
• 极化性: 51.707047 Å^3
• 极化表面积: 73.14 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: 7
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.1
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6