2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 763197
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H21FN4O2/c1-2-12-11-22-24-18(12)13-6-8-25(9-7-13)20(27)16-10-17(26)14-4-3-5-15(21)19(14)23-16/h3-5,10-11,13H,2,6-9H2,1H3,(H,22,24)(H,23,26)
• InChIKey: YTQQTAWEWSDPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2986937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.729413
• LogD (pH = 7.4): 2.4079235
• Log P: 2.7360785
• 摩尔折射率: 104.2257 cm^3
• 极化性: 37.304893 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.79
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3