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

• ChemBase编号: 634120
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(ccc1)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-3-31-25(30)24-22-18-28(17-21-13-7-9-19(2)26-21)16-14-23(22)29(27-24)15-8-12-20-10-5-4-6-11-20/h4-7,9-11,13H,3,8,12,14-18H2,1-2H3
• InChIKey: ZKUPOBHJDJJTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(6-methylpyridin-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(6-methylpyridin-2-yl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(6-methyl-2-pyridinyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5076582
• LogD (pH = 7.4): 3.7920127
• Log P: 3.7971718
• 摩尔折射率: 133.6971 cm^3
• 极化性: 46.915054 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.88
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7