1-(2-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 740865
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)Cc1c(n2ncnc2)cccc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C19H17N5O2S/c1-27(25,26)17-8-6-15(7-9-17)19-21-10-11-23(19)12-16-4-2-3-5-18(16)24-14-20-13-22-24/h2-11,13-14H,12H2,1H3
• InChIKey: BZJFWUWTADXXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-{[2-(4-methanesulfonylphenyl)imidazol-1-yl]methyl}phenyl)-1,2,4-triazole
• 别名: 1-[2-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.68312
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5403137
• LogD (pH = 7.4): 2.0511405
• Log P: 2.0673027
• 摩尔折射率: 115.1631 cm^3
• 极化性: 40.932762 Å^3
• 极化表面积: 82.67 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 5