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

• ChemBase编号: 393730
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H30N4O3/c1-18(20-8-4-3-5-9-20)26-25(31)24-22-17-28(12-11-23(22)29(27-24)13-14-30)16-19-7-6-10-21(15-19)32-2/h3-10,15,18,30H,11-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: ZAQKEVMYZYGPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-(3-methoxybenzyl)-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: 14.166892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1292652
• LogD (pH = 7.4): 2.430082
• Log P: 2.5516055
• 摩尔折射率: 136.8042 cm^3
• 极化性: 47.664326 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.71
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7