4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230355
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(c(nnc1S)Cc1cc(c(cc1)OC)OC)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C17H23N3O2S/c1-21-14-9-8-12(10-15(14)22-2)11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,23)
• InChIKey: CRDQCLWQRAWEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-thiol
• 别名: 4-Cyclohexyl-5-(3,4-dimethoxy-benzyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03653066
• PubChem SID: 164286265
• PubChem CID: 2375978

理论计算性质

• Acid pKa: 7.7193117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3340611
• LogD (pH = 7.4): 3.1744392
• Log P: 3.3367898
• 摩尔折射率: 94.712 cm^3
• 极化性: 35.96407 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.5

产品相关信息

• 纯度: 95%