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

• ChemBase编号: 570584
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H25N3O5/c1-3-24-16-9-10-23(12-15(16)20(22-24)21(26)27-4-2)19(25)8-6-14-5-7-17-18(11-14)29-13-28-17/h5,7,11H,3-4,6,8-10,12-13H2,1-2H3
• InChIKey: MYKUAAPQZCYTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 2.1056702
• LogD (pH = 7.4): 2.1056702
• Log P: 2.1056702
• 摩尔折射率: 117.3131 cm^3
• 极化性: 40.65271 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.02
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4