5-(2,3-dimethylquinoxaline-6-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 741833
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc(c(nc2cc1)C)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C23H28N6O3/c1-14-15(2)26-19-12-16(6-7-18(19)25-14)23(31)29-10-8-20-17(13-29)21(27-28(20)3)22(30)24-9-5-11-32-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,24,30)
• InChIKey: XYVWUBYFNMSPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21640709
• LogD (pH = 7.4): 0.21648233
• Log P: 0.21648338
• 摩尔折射率: 131.8307 cm^3
• 极化性: 46.28308 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.57
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5