N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-4-hydroxy-N-(2-methoxyethyl)quinoline-3-carboxamide

• ChemBase编号: 472235
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CCOC)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1O)cc(cc2)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H21FN4O3/c1-3-24-12-13(9-22-24)11-23(6-7-27-2)19(26)16-10-21-17-5-4-14(20)8-15(17)18(16)25/h4-5,8-10,12H,3,6-7,11H2,1-2H3,(H,21,25)
• InChIKey: GLJARVPIPKZCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-4-hydroxy-N-(2-methoxyethyl)quinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-6-fluoro-4-hydroxy-N-(2-methoxyethyl)quinoline-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-4-hydroxy-N-(2-methoxyethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.85386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3799176
• LogD (pH = 7.4): 2.3655043
• Log P: 2.3801951
• 摩尔折射率: 110.3565 cm^3
• 极化性: 38.125397 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7