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

• ChemBase编号: 386328
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1c(c(n(c1)Cc1ncn[nH]1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C15H17N5S/c1-21-8-7-13-15(12-5-3-2-4-6-12)17-11-20(13)9-14-16-10-18-19-14/h2-6,10-11H,7-9H2,1H3,(H,16,18,19)
• InChIKey: GBFHAEQYGXUZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.69443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8224813
• LogD (pH = 7.4): 2.3384328
• Log P: 2.3778212
• 摩尔折射率: 87.7132 cm^3
• 极化性: 33.885193 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6