5-({2-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 775017
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: c1(n(nnn1)C)SCCn1c(ncc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H16N6O2S2/c1-19-14(16-17-18-19)23-10-9-20-8-7-15-13(20)11-3-5-12(6-4-11)24(2,21)22/h3-8H,9-10H2,1-2H3
• InChIKey: VMLXXJFBBFDQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.6832
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6338894
• LogD (pH = 7.4): 1.1601939
• Log P: 1.1774992
• 摩尔折射率: 117.0157 cm^3
• 极化性: 36.53201 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 6