3-{4-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]phenyl}-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 600942
• 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)c1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H17N5O2S/c1-13-21-18(23-22-13)14-3-7-16(8-4-14)24-12-11-20-19(24)15-5-9-17(10-6-15)27(2,25)26/h3-12H,1-2H3,(H,21,22,23)
• InChIKey: FLTOZMQEODQXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.68442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.294552
• LogD (pH = 7.4): 1.6612735
• Log P: 1.6704024
• 摩尔折射率: 135.8249 cm^3
• 极化性: 41.621265 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4