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

• ChemBase编号: 625243
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)Cc1ccccn1
• InChI: InChI=1S/C25H26N6O2/c1-3-33-25(32)24-19-15-30(16-22-17(2)27-20-9-4-5-10-21(20)28-22)13-11-23(19)31(29-24)14-18-8-6-7-12-26-18/h4-10,12H,3,11,13-16H2,1-2H3
• InChIKey: IXNNJDLCYWYOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3-methyl-2-quinoxalinyl)methyl]-1-(2-pyridinylmethyl)-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): 2.1450222
• LogD (pH = 7.4): 2.4656372
• Log P: 2.4712462
• 摩尔折射率: 135.2113 cm^3
• 极化性: 49.032074 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.98
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5