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

• ChemBase编号: 673643
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)NC(=O)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H31N5O3/c1-18(21-6-4-3-5-7-21)27-26(34)25-23-17-30(13-12-24(23)31(29-25)14-15-32)16-20-8-10-22(11-9-20)28-19(2)33/h3-11,18,32H,12-17H2,1-2H3,(H,27,34)(H,28,33)
• InChIKey: WZAQCUCEHSJDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.949841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43443552
• LogD (pH = 7.4): 1.800508
• Log P: 1.9469872
• 摩尔折射率: 145.204 cm^3
• 极化性: 50.028778 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.8
• LOG S: -5.3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 8