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

• ChemBase编号: 527879
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCO2)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N3O5/c1-3-24-18(23)16-12-9-21(7-6-13(12)20(2)19-16)17(22)11-4-5-14-15(8-11)26-10-25-14/h4-5,8H,3,6-7,9-10H2,1-2H3
• InChIKey: WLAYMYZKBKDXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2H-1,3-benzodioxole-5-carbonyl)-1-methyl-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-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzodioxol-5-ylcarbonyl)-1-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.324128
• LogD (pH = 7.4): 1.3241283
• Log P: 1.3241283
• 摩尔折射率: 103.9121 cm^3
• 极化性: 34.954147 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2