4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 519377
• 分子式: C15H11F3N2O2S
• 平均质量: 340.3202496
• 单一同位素质量: 340.04933326
• SMILES: S(=O)(=O)(c1ccc(c2c3c([nH]cn3)cc(C(F)(F)F)c2)cc1)C
• Canonical SMILES: FC(c1cc(c2ccc(cc2)S(=O)(=O)C)c2c(c1)[nH]cn2)(F)F
• InChI: InChI=1S/C15H11F3N2O2S/c1-23(21,22)11-4-2-9(3-5-11)12-6-10(15(16,17)18)7-13-14(12)20-8-19-13/h2-8H,1H3,(H,19,20)
• InChIKey: WUFSHDXYYVBQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.81009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3987565
• LogD (pH = 7.4): 2.6208036
• Log P: 2.6248863
• 摩尔折射率: 80.082 cm^3
• 极化性: 32.53753 Å^3
• 极化表面积: 62.82 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 62.82 Å^2
• 可自由旋转的化学键: 2