4-(dimethyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 628504
• 分子式: C10H11F3N4O2
• 平均质量: 276.2151496
• 单一同位素质量: 276.08341027
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCC(F)(F)F
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCC(F)(F)F
• InChI: InChI=1S/C10H11F3N4O2/c1-5-8(6(2)19-16-5)17-7(14-15-9(17)18)3-4-10(11,12)13/h3-4H2,1-2H3,(H,15,18)
• InChIKey: HNWPAVYEQSNXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.339048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3524503
• LogD (pH = 7.4): 1.3479257
• Log P: 1.352519
• 摩尔折射率: 59.0343 cm^3
• 极化性: 21.105999 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.47
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3