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

• ChemBase编号: 559790
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: S(=O)(=O)(c1ccc(Cc2n(ncn2)Cc2ccc(F)cc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1ncnc1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H16FN3O2S/c1-24(22,23)16-8-4-13(5-9-16)10-17-19-12-20-21(17)11-14-2-6-15(18)7-3-14/h2-9,12H,10-11H2,1H3
• InChIKey: XLQKCNVUWMDEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.70184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3791053
• LogD (pH = 7.4): 2.3794696
• Log P: 2.3794744
• 摩尔折射率: 102.1307 cm^3
• 极化性: 34.630844 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: 1.64
• LOG S: -3.12
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5