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

• ChemBase编号: 836514
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H23N3O5/c1-3-23-15-7-8-22(11-14(15)19(21-23)20(25)26-4-2)18(24)10-13-5-6-16-17(9-13)28-12-27-16/h5-6,9H,3-4,7-8,10-12H2,1-2H3
• InChIKey: ZIBYJMKQAJAEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzodioxol-5-ylacetyl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6611015
• LogD (pH = 7.4): 1.6611016
• Log P: 1.6611016
• 摩尔折射率: 112.7121 cm^3
• 极化性: 38.819607 Å^3
• 极化表面积: 82.89 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: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.65
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3