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

• ChemBase编号: 344411
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(oc1)CCCC3=O)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O5/c1-2-32-25(31)23-17-14-27(24(30)18-15-33-21-10-6-9-20(29)22(18)21)12-11-19(17)28(26-23)13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3
• InChIKey: FGFHJICSNSMVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.038204
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6375859
• LogD (pH = 7.4): 2.6375859
• Log P: 2.6375859
• 摩尔折射率: 133.5714 cm^3
• 极化性: 45.59701 Å^3
• 极化表面积: 94.64 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: 3.06
• LOG S: -5.38
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4