3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 707989
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: n1c(n[nH]c1CC(C)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-9(2)8-12-14-13(16-15-12)10-4-6-11(7-5-10)19(3,17)18/h4-7,9H,8H2,1-3H3,(H,14,15,16)
• InChIKey: LHRQZDOQEZSEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• 别名: 5-isobutyl-3-[4-(methylsulfonyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.041285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4345405
• LogD (pH = 7.4): 2.4337165
• Log P: 2.434681
• 摩尔折射率: 86.5514 cm^3
• 极化性: 29.796589 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.86
• LOG S: -2.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4