1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 755145
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H23FN4O/c1-29-20-7-8-21(22(24)13-20)23-18(15-27-11-9-17(14-25)10-12-27)16-28(26-23)19-5-3-2-4-6-19/h2-8,13,16-17H,9-12,15H2,1H3
• InChIKey: NVWSKFKVPHAJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.164506
• LogD (pH = 7.4): 3.7992103
• Log P: 4.1496267
• 摩尔折射率: 111.7674 cm^3
• 极化性: 44.062977 Å^3
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.51
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 5