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

• ChemBase编号: 566836
• 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(c2nc(C#N)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H18FN5/c21-16-4-1-3-15(11-16)18-13-23-25-20(18)14-7-9-26(10-8-14)19-6-2-5-17(12-22)24-19/h1-6,11,13-14H,7-10H2,(H,23,25)
• InChIKey: JRIJAXXJACEBKX-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.9068892
• LogD (pH = 7.4): 3.9073632
• Log P: 3.9073691
• 摩尔折射率: 99.7729 cm^3
• 极化性: 37.805164 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: 3.42
• LOG S: -4.92
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3