N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 329373
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H19FN4O2/c1-3-22(10-12-9-20-23(4-2)11-12)18(25)15-8-17(24)21-16-6-5-13(19)7-14(15)16/h5-9,11H,3-4,10H2,1-2H3,(H,21,24)
• InChIKey: KGUZMHKOWKSAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7372146
• LogD (pH = 7.4): 1.7372888
• Log P: 1.73729
• 摩尔折射率: 106.1236 cm^3
• 极化性: 34.421925 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5