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

• ChemBase编号: 843551
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(oc1)CCCC3=O)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)CCCc1ccccc1
• InChI: InChI=1S/C27H29N3O5/c1-2-34-27(33)25-19-16-29(26(32)20-17-35-23-12-6-11-22(31)24(20)23)15-13-21(19)30(28-25)14-7-10-18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3
• InChIKey: AGISWEZDISFCJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.038204
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3708158
• LogD (pH = 7.4): 3.3708158
• Log P: 3.3708158
• 摩尔折射率: 142.9274 cm^3
• 极化性: 49.19344 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.42
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6