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

• ChemBase编号: 412522
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C23H26FN5O3/c1-14-11-17(16-6-5-15(24)12-19(16)26-14)23(31)29-9-7-20-18(13-29)21(27-28(20)2)22(30)25-8-4-10-32-3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,25,30)
• InChIKey: HODKZDMEOQQPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(7-fluoro-2-methyl-4-quinolinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0585123
• LogD (pH = 7.4): 1.059623
• Log P: 1.0596373
• 摩尔折射率: 129.9845 cm^3
• 极化性: 45.08841 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.96
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5