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

• ChemBase编号: 343086
• 分子式: C11H12N6O2
• 平均质量: 260.25198
• 单一同位素质量: 260.10217365
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)c1c(onc1C)C
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C11H12N6O2/c1-6-9(7(2)19-15-6)17-10(12-13-11(17)18)8-4-5-16(3)14-8/h4-5H,1-3H3,(H,13,18)
• InChIKey: JELPQIWPDPPWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.17334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68503886
• LogD (pH = 7.4): 0.67842966
• Log P: 0.6851378
• 摩尔折射率: 78.225 cm^3
• 极化性: 24.151894 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.5
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 2