5-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 529254
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(S(=O)(=O)C)cc1)Cc1ncn[nH]1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C19H17N5O2S/c1-27(25,26)16-9-7-15(8-10-16)19-18(14-5-3-2-4-6-14)21-13-24(19)11-17-20-12-22-23-17/h2-10,12-13H,11H2,1H3,(H,20,22,23)
• InChIKey: FXEFQBVRLRCREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(4-methanesulfonylphenyl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• 别名: 5-({5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.6888075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.733126
• LogD (pH = 7.4): 1.9097325
• Log P: 1.9343665
• 摩尔折射率: 104.4921 cm^3
• 极化性: 42.29939 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5