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

• ChemBase编号: 749187
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C24H28N4O3/c1-17(19-7-3-2-4-8-19)25-24(31)23-21-16-27(15-18-6-5-9-20(30)14-18)11-10-22(21)28(26-23)12-13-29/h2-9,14,17,29-30H,10-13,15-16H2,1H3,(H,25,31)
• InChIKey: KHNASVRBQVBDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-hydroxybenzyl)-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: 9.417157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2204942
• LogD (pH = 7.4): 2.3290658
• Log P: 2.4057114
• 摩尔折射率: 132.3219 cm^3
• 极化性: 45.75196 Å^3
• 极化表面积: 90.62 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: 6
• 质子供体: 3
• Log P: 2.12
• LOG S: -4.55
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7