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

• ChemBase编号: 488186
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-14-13-27-21-11-12-26(16-19-9-5-2-6-10-19)17-20(21)22(25-27)23(29)24-15-18-7-3-1-4-8-18/h1-10,28H,11-17H2,(H,24,29)
• InChIKey: JQEWTRGBVNBGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5604987
• LogD (pH = 7.4): 2.0678794
• Log P: 2.2927017
• 摩尔折射率: 125.9222 cm^3
• 极化性: 43.306164 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: 2.48
• LOG S: -4.42
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7