3-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 552370
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)[nH]n1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1nnn(c1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H16N6O/c1-9-5-10(2)7-11(6-9)12-8-20(19-16-12)4-3-13-15-14(21)18-17-13/h5-8H,3-4H2,1-2H3,(H2,15,17,18,21)
• InChIKey: IDOFHBYEFNESMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[4-(3,5-dimethylphenyl)-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.550537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4582736
• LogD (pH = 7.4): 2.4312637
• Log P: 2.4586318
• 摩尔折射率: 89.4709 cm^3
• 极化性: 30.37024 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.99
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4