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

• ChemBase编号: 621575
• 分子式: C11H12N6O2
• 平均质量: 260.25198
• 单一同位素质量: 260.10217365
• SMILES: n1(c(c2c(nc[nH]2)C)n[nH]c1=O)c1c(onc1C)C
• Canonical SMILES: Cc1noc(c1n1c(=O)[nH]nc1c1[nH]cnc1C)C
• InChI: InChI=1S/C11H12N6O2/c1-5-8(13-4-12-5)10-14-15-11(18)17(10)9-6(2)16-19-7(9)3/h4H,1-3H3,(H,12,13)(H,15,18)
• InChIKey: AKMYVTMPDBUXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.179483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1987791
• LogD (pH = 7.4): -0.20232
• Log P: -0.1956713
• 摩尔折射率: 67.1174 cm^3
• 极化性: 24.15907 Å^3
• 极化表面积: 99.41 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: 2
• Log P: 0.15
• LOG S: -2.54
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 2