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

• ChemBase编号: 760081
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1n[nH]c(c1CCc1n[nH]c(=O)n1c1c(C)onc1C)C
• InChI: InChI=1S/C14H18N6O2/c1-7-11(8(2)16-15-7)5-6-12-17-18-14(21)20(12)13-9(3)19-22-10(13)4/h5-6H2,1-4H3,(H,15,16)(H,18,21)
• InChIKey: MZXGEFYKGGQAKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.362541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9274899
• LogD (pH = 7.4): 0.926877
• Log P: 0.931277
• 摩尔折射率: 81.7746 cm^3
• 极化性: 29.481985 Å^3
• 极化表面积: 99.41 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: 2
• Log P: 0.57
• LOG S: -1.89
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4