2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 573643
• 分子式: C20H18FN5
• 平均质量: 347.3888232
• 单一同位素质量: 347.15462382
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5/c21-17-7-5-14(6-8-17)18-12-24-25-19(18)16-4-2-10-26(13-16)20-15(11-22)3-1-9-23-20/h1,3,5-9,12,16H,2,4,10,13H2,(H,24,25)
• InChIKey: BQZCUASBGBLKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

Provided by Chembridge

• Log P: 3.51
• LOG S: -5.0
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 100.0461 cm^3
• 极化性: 37.798065 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.443362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.562007
• LogD (pH = 7.4): 3.5630622
• Log P: 3.5630755