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

• ChemBase编号: 461848
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C21H21FN6O/c1-14-3-9-18(10-4-14)28-12-16(11-27(2)13-19-23-21(29)25-24-19)20(26-28)15-5-7-17(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
• InChIKey: YXVCSHYYAMRAIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.424913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0031064
• LogD (pH = 7.4): 3.7601087
• Log P: 3.8311307
• 摩尔折射率: 109.5907 cm^3
• 极化性: 42.83557 Å^3
• 极化表面积: 74.55 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: 2
• Log P: 3.49
• LOG S: -4.77
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6