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

• ChemBase编号: 405698
• 分子式: C24H22N6O2
• 平均质量: 426.47048
• 单一同位素质量: 426.18042397
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)C)NCc1ccccc1
• InChI: InChI=1S/C24H22N6O2/c1-29-20-10-13-30(24(32)17-8-5-9-19-21(17)26-12-11-25-19)15-18(20)22(28-29)23(31)27-14-16-6-3-2-4-7-16/h2-9,11-12H,10,13-15H2,1H3,(H,27,31)
• InChIKey: VDQWELOYBLCXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6652277
• LogD (pH = 7.4): 1.6652318
• Log P: 1.665232
• 摩尔折射率: 131.3514 cm^3
• 极化性: 46.121853 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.02
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4