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

• ChemBase编号: 507276
• 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(c2nccc(C#N)c2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5/c21-17-5-3-15(4-6-17)18-12-24-25-20(18)16-2-1-9-26(13-16)19-10-14(11-22)7-8-23-19/h3-8,10,12,16H,1-2,9,13H2,(H,24,25)
• InChIKey: RDHXXEHEPGMJQM-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-4-carbonitrile
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}isonicotinonitrile

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): 3.5627332
• LogD (pH = 7.4): 3.5630713
• Log P: 3.5630755
• 摩尔折射率: 100.0461 cm^3
• 极化性: 37.79605 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: 3.23
• LOG S: -4.76
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3