6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 569604
• 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(c2nc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5/c21-16-8-6-14(7-9-16)18-12-23-25-20(18)15-3-2-10-26(13-15)19-5-1-4-17(11-22)24-19/h1,4-9,12,15H,2-3,10,13H2,(H,23,25)
• InChIKey: CJOKLUKRPRZUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.443365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.94847
• LogD (pH = 7.4): 3.94892
• Log P: 3.948926
• 摩尔折射率: 99.6741 cm^3
• 极化性: 37.80215 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: 3.34
• LOG S: -4.85
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3