4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 366787
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H19FN4O/c23-19-9-7-16(8-10-19)20-13-25-26-21(20)18-2-1-11-27(14-18)22(28)17-5-3-15(12-24)4-6-17/h3-10,13,18H,1-2,11,14H2,(H,25,26)
• InChIKey: LLNJDPNPZQDIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3761728
• LogD (pH = 7.4): 3.376238
• Log P: 3.376239
• 摩尔折射率: 106.3327 cm^3
• 极化性: 40.463852 Å^3
• 极化表面积: 72.78 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: 2.64
• LOG S: -4.45
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3