1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 519413
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)c2cnccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c22-17-5-1-3-15(11-17)18-13-24-25-19(18)14-6-9-26(10-7-14)21(28)20(27)16-4-2-8-23-12-16/h1-5,8,11-14H,6-7,9-10H2,(H,24,25)
• InChIKey: CCIZIUHRZHUHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1171129
• LogD (pH = 7.4): 2.1205287
• Log P: 2.1205726
• 摩尔折射率: 103.4945 cm^3
• 极化性: 39.85429 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4