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

• ChemBase编号: 664466
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(onc1C)C
• Canonical SMILES: Cc1noc(c1Cc1n[nH]c(=O)n1c1c(C)onc1C)C
• InChI: InChI=1S/C13H15N5O3/c1-6-10(8(3)20-16-6)5-11-14-15-13(19)18(11)12-7(2)17-21-9(12)4/h5H2,1-4H3,(H,15,19)
• InChIKey: HZJQAYSOJKOSOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.216725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5469335
• LogD (pH = 7.4): 0.5409936
• Log P: 0.5470697
• 摩尔折射率: 74.9282 cm^3
• 极化性: 26.958652 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.88
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3