N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-fluoro-N-(2-methoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 368609
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)CCOC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23FN4O3/c1-3-24-12-13(10-21-24)11-23(6-7-27-2)19(26)16-9-18(25)22-17-5-4-14(20)8-15(16)17/h4-5,8,10,12,16H,3,6-7,9,11H2,1-2H3,(H,22,25)
• InChIKey: IZLLUXFVUXJOJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98456526
• LogD (pH = 7.4): 0.98463935
• Log P: 0.9846404
• 摩尔折射率: 111.5659 cm^3
• 极化性: 37.164997 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7