4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 538765
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C20H23FN4O2/c1-2-12-11-22-24-19(12)13-5-7-25(8-6-13)20(27)16-10-18(26)23-17-4-3-14(21)9-15(16)17/h3-4,9,11,13,16H,2,5-8,10H2,1H3,(H,22,24)(H,23,26)
• InChIKey: RGQSMPLPUJOHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-fluoro-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.914224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8977478
• LogD (pH = 7.4): 1.8978837
• Log P: 1.8978854
• 摩尔折射率: 102.3275 cm^3
• 极化性: 37.555874 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: 2.45
• LOG S: -3.99
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3