5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 481791
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: S(=O)(=O)(c1ccc(Cc2nc(n[nH]2)CCc2ccccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-24(22,23)16-10-7-15(8-11-16)13-18-19-17(20-21-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: AQIODKNSNDXICS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2462587
• LogD (pH = 7.4): 3.2459686
• Log P: 3.2466755
• 摩尔折射率: 96.033 cm^3
• 极化性: 36.7051 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6