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

• ChemBase编号: 759877
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-18(20-10-6-3-7-11-20)25-24(30)23-21-17-27(16-19-8-4-2-5-9-19)13-12-22(21)28(26-23)14-15-29/h2-11,18,29H,12-17H2,1H3,(H,25,30)
• InChIKey: COHVNLPDDGYVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-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: 14.166893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9771345
• LogD (pH = 7.4): 2.4844801
• Log P: 2.7092767
• 摩尔折射率: 130.341 cm^3
• 极化性: 45.148243 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.83
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7