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

• ChemBase编号: 546554
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O5/c1-3-31-25(29)23-19-15-27(13-18-11-21(30-2)24-22(12-18)32-16-33-24)10-9-20(19)28(26-23)14-17-7-5-4-6-8-17/h4-8,11-12H,3,9-10,13-16H2,1-2H3
• InChIKey: NOZWPRGPXQBZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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): 3.0718887
• LogD (pH = 7.4): 3.524061
• Log P: 3.5343344
• 摩尔折射率: 134.6588 cm^3
• 极化性: 47.43575 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.13
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5