1-ethyl-5-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 354178
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2ncnn2CC)c(ncn1CCSc1[nH]nnc1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCSc2cnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C17H18N8S/c1-2-25-17(18-11-21-25)16-15(13-6-4-3-5-7-13)19-12-24(16)8-9-26-14-10-20-23-22-14/h3-7,10-12H,2,8-9H2,1H3,(H,20,22,23)
• InChIKey: PVWJXLHBTWPORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{5-phenyl-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-4-yl}-1,2,4-triazole
• 别名: 5-({2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 7.562507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295313
• LogD (pH = 7.4): 2.1165495
• Log P: 2.337299
• 摩尔折射率: 124.8277 cm^3
• 极化性: 40.077015 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.88
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7