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

• ChemBase编号: 578504
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C22H25FN4/c1-17-5-3-8-21(13-17)27-16-19(15-26-11-9-25(2)10-12-26)22(24-27)18-6-4-7-20(23)14-18/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: AYCGXNSFTTXQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-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): 1.7922717
• LogD (pH = 7.4): 3.5627449
• Log P: 4.53678
• 摩尔折射率: 109.0343 cm^3
• 极化性: 43.19371 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: -3.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4