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

• ChemBase编号: 761291
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(onc1C)C
• Canonical SMILES: Cc1n[nH]c(c1Cc1n[nH]c(=O)n1c1c(C)onc1C)C
• InChI: InChI=1S/C13H16N6O2/c1-6-10(7(2)15-14-6)5-11-16-17-13(20)19(11)12-8(3)18-21-9(12)4/h5H2,1-4H3,(H,14,15)(H,17,20)
• InChIKey: FRCAJUMFFLWASF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.221045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4834769
• LogD (pH = 7.4): 0.48065263
• Log P: 0.48670828
• 摩尔折射率: 77.1736 cm^3
• 极化性: 27.728115 Å^3
• 极化表面积: 99.41 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: 2
• Log P: 0.42
• LOG S: -1.66
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3