2-[1-(3,5-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 616743
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(cc(c1)C)C)Cn1nncc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1nncc1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H17N7O/c1-10-5-11(2)7-12(6-10)22-15(9-21-4-3-17-20-21)18-14(19-22)8-13(16)23/h3-7H,8-9H2,1-2H3,(H2,16,23)
• InChIKey: LBUBVQYGTULGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,5-dimethylphenyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3,5-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.627391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6084616
• LogD (pH = 7.4): 1.6084859
• Log P: 1.6084863
• 摩尔折射率: 97.6669 cm^3
• 极化性: 32.243122 Å^3
• 极化表面积: 104.51 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: 1
• Log P: 0.98
• LOG S: -2.31
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5