6-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 582200
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H17FN6O/c21-16-3-1-2-15(10-16)19-17(13-24-25-19)20(28)27-8-6-26(7-9-27)18-5-4-14(11-22)12-23-18/h1-5,10,12-13H,6-9H2,(H,24,25)
• InChIKey: KJAJJBRBUWIBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 10.543191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7218547
• LogD (pH = 7.4): 2.7220051
• Log P: 2.722321
• 摩尔折射率: 104.0246 cm^3
• 极化性: 38.894646 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.14
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3