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

• ChemBase编号: 519089
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1ccc(n2nnnc2)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H14N6O2S/c1-26(24,25)16-8-2-13(3-9-16)17-18-10-11-22(17)14-4-6-15(7-5-14)23-12-19-20-21-23/h2-12H,1H3
• InChIKey: CCDHJXSMYFVHDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.682236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2649338
• LogD (pH = 7.4): 1.63047
• Log P: 1.6389134
• 摩尔折射率: 120.0465 cm^3
• 极化性: 38.979607 Å^3
• 极化表面积: 95.56 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: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 4