[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 390902
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1c([nH]nc1C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN(Cc1c(C)n[nH]c1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5/c1-16-5-11-22(12-6-16)30-14-20(24(28-30)19-7-9-21(25)10-8-19)13-29(4)15-23-17(2)26-27-18(23)3/h5-12,14H,13,15H2,1-4H3,(H,26,27)
• InChIKey: LCPHCVYMJHSPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.647946
• LogD (pH = 7.4): 4.4034777
• Log P: 5.0492487
• 摩尔折射率: 121.0254 cm^3
• 极化性: 46.767452 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.6
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6