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

• ChemBase编号: 629166
• 分子式: C12H14N6O2
• 平均质量: 274.27856
• 单一同位素质量: 274.11782372
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCn1nccc1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCn1cccn1
• InChI: InChI=1S/C12H14N6O2/c1-8-11(9(2)20-16-8)18-10(14-15-12(18)19)4-7-17-6-3-5-13-17/h3,5-6H,4,7H2,1-2H3,(H,15,19)
• InChIKey: JFSBPGUNXIAJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35652578
• LogD (pH = 7.4): 0.35431468
• Log P: 0.35670063
• 摩尔折射率: 82.1248 cm^3
• 极化性: 25.981188 Å^3
• 极化表面积: 88.55 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.53
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 4