1-(4-fluorophenyl)-5-(methanesulfonylmethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 854324
• 分子式: C11H12FN3O2S
• 平均质量: 269.2952832
• 单一同位素质量: 269.06342586
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CS(=O)(=O)C
• Canonical SMILES: Cc1nc(n(n1)c1ccc(cc1)F)CS(=O)(=O)C
• InChI: InChI=1S/C11H12FN3O2S/c1-8-13-11(7-18(2,16)17)15(14-8)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3
• InChIKey: HWUFRJMPYKBHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.898827
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0809689
• LogD (pH = 7.4): 1.0809824
• Log P: 1.0809827
• 摩尔折射率: 66.6002 cm^3
• 极化性: 25.86978 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.38
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3