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

• ChemBase编号: 728494
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1(c(c2c(nn(c2)CC)C)n[nH]c1=O)c1c(onc1C)C
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1c1c(C)noc1C)C
• InChI: InChI=1S/C13H16N6O2/c1-5-18-6-10(7(2)16-18)12-14-15-13(20)19(12)11-8(3)17-21-9(11)4/h6H,5H2,1-4H3,(H,15,20)
• InChIKey: SNQSWZAZSAAKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.226098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78715855
• LogD (pH = 7.4): 0.78151596
• Log P: 0.78746563
• 摩尔折射率: 87.9371 cm^3
• 极化性: 27.717148 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: 0.76
• LOG S: -1.95
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 3