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

• ChemBase编号: 590751
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H28N6O2/c1-18(19-6-3-2-4-7-19)29-26(34)25-21-17-31(13-10-23(21)32(30-25)14-15-33)16-20-8-5-9-22-24(20)28-12-11-27-22/h2-9,11-12,18,33H,10,13-17H2,1H3,(H,29,34)
• InChIKey: VBWHIZXWHFKMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(5-quinoxalinylmethyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33528918
• LogD (pH = 7.4): 1.823535
• Log P: 2.0351093
• 摩尔折射率: 141.7334 cm^3
• 极化性: 50.87637 Å^3
• 极化表面积: 96.17 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: 7
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.04
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7