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

• ChemBase编号: 514828
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)C(=O)c2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c22-17-7-5-14(6-8-17)18-12-24-25-19(18)16-4-2-10-26(13-16)21(28)20(27)15-3-1-9-23-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,24,25)
• InChIKey: XTXCBNYHMXAVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1586692
• LogD (pH = 7.4): 2.1620853
• Log P: 2.1621292
• 摩尔折射率: 103.3957 cm^3
• 极化性: 39.851463 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: 1.84
• LOG S: -3.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4