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

• ChemBase编号: 622087
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(nn(c1CCN(C(=O)C(=O)c1ccccc1)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C19H21N3O4/c1-3-22-15-10-11-21(12-14(15)16(20-22)19(25)26-4-2)18(24)17(23)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: HPJDTIFNGOBINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(2-oxo-2-phenylacetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(2-oxo-2-phenylacetyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[oxo(phenyl)acetyl]-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): 1.9173614
• LogD (pH = 7.4): 1.9173615
• Log P: 1.9173615
• 摩尔折射率: 107.8353 cm^3
• 极化性: 36.377434 Å^3
• 极化表面积: 81.5 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: 1.92
• LOG S: -3.9
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3