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

• ChemBase编号: 523873
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)NC(=O)C)CCC(C)C
• InChI: InChI=1S/C24H35N5O3/c1-17(2)9-13-29-22-10-12-28(15-19-5-7-20(8-6-19)26-18(3)30)16-21(22)23(27-29)24(31)25-11-14-32-4/h5-8,17H,9-16H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: AHRPSYHIZUTPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetamidophenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(4-acetamidophenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzyl]-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: 13.897186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54562956
• LogD (pH = 7.4): 1.912966
• Log P: 2.0599835
• 摩尔折射率: 139.346 cm^3
• 极化性: 47.881718 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.13
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8