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

• ChemBase编号: 644907
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)CS(=O)(=O)C
• Canonical SMILES: COc1ccccc1n1nc(nc1CS(=O)(=O)C)CC(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-11(2)9-14-16-15(10-22(4,19)20)18(17-14)12-7-5-6-8-13(12)21-3/h5-8,11H,9-10H2,1-4H3
• InChIKey: MGHYABBGSLOERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.883974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1150572
• LogD (pH = 7.4): 2.1150677
• Log P: 2.1150677
• 摩尔折射率: 86.6235 cm^3
• 极化性: 34.195282 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.94
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6