1-(2-hydroxyethyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 571218
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)COC)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(o1)COC)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C24H30N4O4/c1-17(18-6-4-3-5-7-18)25-24(30)23-21-15-27(11-10-22(21)28(26-23)12-13-29)14-19-8-9-20(32-19)16-31-2/h3-9,17,29H,10-16H2,1-2H3,(H,25,30)
• InChIKey: PJLNBVMBEATHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-{[5-(methoxymethyl)-2-furyl]methyl}-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: 14.166882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45304605
• LogD (pH = 7.4): 1.5042267
• Log P: 1.5653013
• 摩尔折射率: 134.1765 cm^3
• 极化性: 46.401356 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.74
• LOG S: -4.41
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 8