ethyl 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 478226
• 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)c1cc2c(OCO2)cc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C21H25N3O5/c1-4-27-21(26)19-15-11-23(8-7-16(15)24(22-19)10-13(2)3)20(25)14-5-6-17-18(9-14)29-12-28-17/h5-6,9,13H,4,7-8,10-12H2,1-3H3
• InChIKey: ABMPEMFHQQXWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzodioxol-5-ylcarbonyl)-1-isobutyl-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): 2.5684311
• LogD (pH = 7.4): 2.5684314
• Log P: 2.5684314
• 摩尔折射率: 117.6563 cm^3
• 极化性: 40.44335 Å^3
• 极化表面积: 82.89 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: 3.12
• LOG S: -4.25
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3