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

• ChemBase编号: 384561
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-20(22-12-6-3-7-13-22)27-26(32)25-23-19-29(15-8-11-21-9-4-2-5-10-21)16-14-24(23)30(28-25)17-18-31/h2-7,9-10,12-13,20,31H,8,11,14-19H2,1H3,(H,27,32)
• InChIKey: IUFHIZHYWXSSBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99086654
• LogD (pH = 7.4): 2.7531598
• Log P: 3.4425066
• 摩尔折射率: 139.697 cm^3
• 极化性: 48.759987 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.76
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 9