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

• ChemBase编号: 727855
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1(n(c(=O)[nH]n1)c1cc(ccc1C)F)c1n(nc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)n1c(=O)[nH]nc1c1cc(nn1C)C)C
• InChI: InChI=1S/C14H14FN5O/c1-8-4-5-10(15)7-11(8)20-13(16-17-14(20)21)12-6-9(2)18-19(12)3/h4-7H,1-3H3,(H,17,21)
• InChIKey: DZEJXRXTVFUMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.200218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3110511
• LogD (pH = 7.4): 2.3049943
• Log P: 2.3113053
• 摩尔折射率: 87.1404 cm^3
• 极化性: 27.752863 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.74
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 2