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

• ChemBase编号: 535123
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C(C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)C(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-4-23-10-13(9-21-23)11-24(12(2)3)19(26)16-8-18(25)22-17-6-5-14(20)7-15(16)17/h5-10,12H,4,11H2,1-3H3,(H,22,25)
• InChIKey: VUFUOVMQJNJVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1537895
• LogD (pH = 7.4): 2.153864
• Log P: 2.153865
• 摩尔折射率: 110.5424 cm^3
• 极化性: 36.25467 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: 1.84
• LOG S: -3.37
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5