ethyl 5-benzoyl-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 360732
• 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)c1ccccc1)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C24H26N4O3/c1-2-31-24(30)22-20-17-27(23(29)19-10-4-3-5-11-19)15-12-21(20)28(26-22)14-7-9-18-8-6-13-25-16-18/h3-6,8,10-11,13,16H,2,7,9,12,14-15,17H2,1H3
• InChIKey: ATAOFOMXUGSRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzoyl-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzoyl-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzoyl-1-[3-(3-pyridinyl)propyl]-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): 2.6604521
• LogD (pH = 7.4): 2.9354262
• Log P: 2.9409254
• 摩尔折射率: 129.9569 cm^3
• 极化性: 44.698795 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: 2.84
• LOG S: -5.71
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6