4-(5-fluoro-2-methylphenyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 698198
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(=O)[nH]nc1C(n1cccn1)C)C
• InChI: InChI=1S/C14H14FN5O/c1-9-4-5-11(15)8-12(9)20-13(17-18-14(20)21)10(2)19-7-3-6-16-19/h3-8,10H,1-2H3,(H,18,21)
• InChIKey: IOKYDZOIIZPBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-5-[1-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(5-fluoro-2-methylphenyl)-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6488035
• LogD (pH = 7.4): 2.6345353
• Log P: 2.6490986
• 摩尔折射率: 85.9937 cm^3
• 极化性: 27.915178 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.832115

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.31
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3