N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide

• ChemBase编号: 784135
• 分子式: C18H20FN5O4
• 平均质量: 389.3809032
• 单一同位素质量: 389.14993237
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)Nc1c3NC(=O)CCc3cc(c1)F)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)Nc1cc(F)cc2c1NC(=O)CC2
• InChI: InChI=1S/C18H20FN5O4/c19-11-7-10-1-2-15(26)21-16(10)13(8-11)20-18(28)23-4-3-12-14(9-23)22-24(5-6-25)17(12)27/h7-8,22,25H,1-6,9H2,(H,20,28)(H,21,26)
• InChIKey: OERZCHZLILGFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-6-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-2-(2-hydroxyethyl)-3-oxo-1,2,3,4,5,7-hexahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.844056
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6666605
• LogD (pH = 7.4): -0.6666751
• Log P: -0.66666025
• 摩尔折射率: 112.293 cm^3
• 极化性: 36.352882 Å^3
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.42
• LOG S: -2.4
• 极化表面积: 119.46 Å^2
• 可自由旋转的化学键: 3