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

• ChemBase编号: 828391
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H26N6O2/c32-14-13-31-22-9-12-30(16-19-7-4-8-21-23(19)27-11-10-26-21)17-20(22)24(29-31)25(33)28-15-18-5-2-1-3-6-18/h1-8,10-11,32H,9,12-17H2,(H,28,33)
• InChIKey: DKRWTFAVQPZACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-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: 14.061032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.081342235
• LogD (pH = 7.4): 1.4069375
• Log P: 1.6185343
• 摩尔折射率: 137.3146 cm^3
• 极化性: 49.033775 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: 1.61
• LOG S: -4.64
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7