1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

• ChemBase编号: 590206
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C22H25FN4/c1-17-3-9-21(10-4-17)27-16-19(15-26-13-11-25(2)12-14-26)22(24-27)18-5-7-20(23)8-6-18/h3-10,16H,11-15H2,1-2H3
• InChIKey: KIPXXYXBBLXXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7918024
• LogD (pH = 7.4): 3.5622423
• Log P: 4.53678
• 摩尔折射率: 109.0343 cm^3
• 极化性: 43.18879 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4