4-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 411852
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN5O/c1-16-21(23(30)29(28(16)3)20-7-5-4-6-8-20)15-27(2)14-18-13-25-26-22(18)17-9-11-19(24)12-10-17/h4-13H,14-15H2,1-3H3,(H,25,26)
• InChIKey: IADGHCZGELKRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 11.594284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2792126
• LogD (pH = 7.4): 2.0469546
• Log P: 2.7810833
• 摩尔折射率: 117.8055 cm^3
• 极化性: 44.934948 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.73
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 6