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

• ChemBase编号: 659091
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1)CC
• InChI: InChI=1S/C17H20N4O3/c1-3-21-14-7-9-20(16(22)12-6-5-8-18-10-12)11-13(14)15(19-21)17(23)24-4-2/h5-6,8,10H,3-4,7,9,11H2,1-2H3
• InChIKey: PACYNGAUVMLFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(3-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): 0.83511114
• LogD (pH = 7.4): 0.83996797
• Log P: 0.8400304
• 摩尔折射率: 100.7369 cm^3
• 极化性: 33.38097 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.69
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 2