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

• ChemBase编号: 479964
• 分子式: C16H13F2N3O2S
• 平均质量: 349.3551264
• 单一同位素质量: 349.06965411
• SMILES: n1(c(ncn1)Cc1ccc(S(=O)(=O)C)cc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1ncnc1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H13F2N3O2S/c1-24(22,23)13-5-2-11(3-6-13)8-16-19-10-20-21(16)12-4-7-14(17)15(18)9-12/h2-7,9-10H,8H2,1H3
• InChIKey: NAJSSLDWEZXWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.701681
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.455488
• LogD (pH = 7.4): 2.4556594
• Log P: 2.4556615
• 摩尔折射率: 87.1928 cm^3
• 极化性: 33.257446 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4