5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 314496
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2)CCC(C)C
• InChI: InChI=1S/C25H34N4O5/c1-17(2)8-12-29-20-9-11-28(15-19(20)24(27-29)25(31)26-10-13-32-3)23(30)7-5-18-4-6-21-22(14-18)34-16-33-21/h4,6,14,17H,5,7-13,15-16H2,1-3H3,(H,26,31)
• InChIKey: CTJDHYLRCLTWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2268357
• LogD (pH = 7.4): 2.2268362
• Log P: 2.2268364
• 摩尔折射率: 139.2314 cm^3
• 极化性: 48.95047 Å^3
• 极化表面积: 94.92 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.21
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 8