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

• ChemBase编号: 721561
• 分子式: C20H18FN5
• 平均质量: 347.3888232
• 单一同位素质量: 347.15462382
• SMILES: c1(c([nH]nc1)C1CCN(c2nccc(C#N)c2)CC1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H18FN5/c21-17-3-1-2-16(11-17)18-13-24-25-20(18)15-5-8-26(9-6-15)19-10-14(12-22)4-7-23-19/h1-4,7,10-11,13,15H,5-6,8-9H2,(H,24,25)
• InChIKey: URZLIIZRTXVFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.521154
• LogD (pH = 7.4): 3.5215142
• Log P: 3.521519
• 摩尔折射率: 100.1449 cm^3
• 极化性: 37.799065 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.83
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3