5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 584980
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N4O5/c1-24-16-6-8-25(12-15(16)20(23-24)21(27)22-7-3-9-28-2)19(26)11-14-4-5-17-18(10-14)30-13-29-17/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,22,27)
• InChIKey: GGYVRZXAYUFMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23130861
• LogD (pH = 7.4): 0.23130924
• Log P: 0.23130934
• 摩尔折射率: 121.0736 cm^3
• 极化性: 41.61928 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.98
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6