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

• ChemBase编号: 418013
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-2-31-24(30)22-19-17-27(23(29)20-12-6-7-14-25-20)16-13-21(19)28(26-22)15-8-11-18-9-4-3-5-10-18/h3-7,9-10,12,14H,2,8,11,13,15-17H2,1H3
• InChIKey: LWYHDHUVDSTJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-(2-pyridinylcarbonyl)-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): 3.3267603
• LogD (pH = 7.4): 3.3267756
• Log P: 3.3267758
• 摩尔折射率: 129.5849 cm^3
• 极化性: 44.70625 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -6.31
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6