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

• ChemBase编号: 514988
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H28N6O2/c1-15-19(25-18-8-5-4-7-17(18)24-15)14-28-11-9-20-16(13-28)21(26-27(20)2)22(29)23-10-6-12-30-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,29)
• InChIKey: VPXYQQUVCAAMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 0.80998945
• 摩尔折射率: 126.3879 cm^3
• 极化性: 44.958878 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.119747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.068324424
• LogD (pH = 7.4): 0.78593934

Provided by Chembridge

• Log P: 1.16
• LOG S: -4.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1