N-benzyl-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 509796
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)C)NCc1ccccc1
• InChI: InChI=1S/C25H26N6O/c1-17-22(28-21-11-7-6-10-20(21)27-17)16-31-13-12-23-19(15-31)24(29-30(23)2)25(32)26-14-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,26,32)
• InChIKey: BHBYIXLUUURKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-[(3-methyl-2-quinoxalinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7798841
• LogD (pH = 7.4): 2.497433
• Log P: 2.5214784
• 摩尔折射率: 135.0916 cm^3
• 极化性: 48.348103 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5