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

• ChemBase编号: 622676
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)CS(=O)(=O)C
• Canonical SMILES: CC(Cc1nn(c(n1)CS(=O)(=O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11(2)8-14-16-15(10-21(4,19)20)18(17-14)13-7-5-6-12(3)9-13/h5-7,9,11H,8,10H2,1-4H3
• InChIKey: MPUMSWWICKBGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.892136
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8109477
• LogD (pH = 7.4): 2.8109586
• Log P: 2.8109589
• 摩尔折射率: 85.2015 cm^3
• 极化性: 33.42562 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.19
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5