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

• ChemBase编号: 654937
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc(OC)c2c(c1)OCO2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-3-33-27(31)25-21-17-29(16-20-14-23(32-2)26-24(15-20)34-18-35-26)13-11-22(21)30(28-25)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15H,3,7,10-13,16-18H2,1-2H3
• InChIKey: WDIOEIFPHIWNNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8111484
• LogD (pH = 7.4): 4.2575045
• Log P: 4.2675643
• 摩尔折射率: 144.0148 cm^3
• 极化性: 51.03883 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.18
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 7