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

• ChemBase编号: 693408
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C21H26N4O2/c1-4-25-19-10-11-24(14-17(19)20(22-25)21(26)27-5-2)13-15-12-23(3)18-9-7-6-8-16(15)18/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: ZAMJGLDFKMPYCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4870591
• LogD (pH = 7.4): 2.8697834
• Log P: 3.0235453
• 摩尔折射率: 118.5479 cm^3
• 极化性: 41.65467 Å^3
• 极化表面积: 52.29 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.0
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 3