4-[2-(2-fluorophenyl)ethyl]-3-(3-methyl-1,2-oxazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 713969
• 分子式: C14H13FN4O2
• 平均质量: 288.2770232
• 单一同位素质量: 288.1022539
• SMILES: c1(n(c(=O)[nH]n1)CCc1c(F)cccc1)c1onc(c1)C
• Canonical SMILES: Cc1noc(c1)c1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C14H13FN4O2/c1-9-8-12(21-18-9)13-16-17-14(20)19(13)7-6-10-4-2-3-5-11(10)15/h2-5,8H,6-7H2,1H3,(H,17,20)
• InChIKey: CSHSEMBJAJYLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluorophenyl)ethyl]-3-(3-methyl-1,2-oxazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(2-fluorophenyl)ethyl]-5-(3-methyl-1,2-oxazol-5-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(2-fluorophenyl)ethyl]-5-(3-methylisoxazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.712999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0897167
• LogD (pH = 7.4): 2.0877964
• Log P: 2.089745
• 摩尔折射率: 74.2278 cm^3
• 极化性: 27.142475 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.5
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4