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

• ChemBase编号: 444978
• 分子式: C12H14N6O2
• 平均质量: 274.27856
• 单一同位素质量: 274.11782372
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)C(n1cccn1)C
• InChI: InChI=1S/C12H14N6O2/c1-7-10(9(3)20-16-7)18-11(14-15-12(18)19)8(2)17-6-4-5-13-17/h4-6,8H,1-3H3,(H,15,19)
• InChIKey: BZXQFFOZTJEAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8208885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68814164
• LogD (pH = 7.4): 0.67351496
• Log P: 0.6884521
• 摩尔折射率: 81.9193 cm^3
• 极化性: 26.055424 Å^3
• 极化表面积: 88.55 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.71
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 3