3-({4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 431298
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1nc(cn1Cc1[nH]c(=O)[nH]n1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=c1[nH]nc([nH]1)Cn1nnc(c1)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C16H16N6O2/c1-16(2,24)8-7-11-3-5-12(6-4-11)13-9-22(21-18-13)10-14-17-15(23)20-19-14/h3-6,9,24H,10H2,1-2H3,(H2,17,19,20,23)
• InChIKey: AWYKXMBAOAUWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-({4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.353869
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5978595
• LogD (pH = 7.4): 1.5562434
• Log P: 1.5984223
• 摩尔折射率: 96.1939 cm^3
• 极化性: 33.808205 Å^3
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.04
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 5