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

• ChemBase编号: 493404
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C26H26FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19H,13-16,18H2,1H3
• InChIKey: URZPDEYQUCHEAK-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}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7862661
• LogD (pH = 7.4): 3.4613345
• Log P: 4.539135
• 摩尔折射率: 128.7979 cm^3
• 极化性: 50.377266 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.29
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5