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

• ChemBase编号: 364265
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2ncnn2CC)c(ncn1CCSc1ncn[nH]1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCSc2ncn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C17H18N8S/c1-2-25-16(18-11-22-25)15-14(13-6-4-3-5-7-13)20-12-24(15)8-9-26-17-19-10-21-23-17/h3-7,10-12H,2,8-9H2,1H3,(H,19,21,23)
• InChIKey: LREDVOFYZYWLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.406287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5830433
• LogD (pH = 7.4): 2.3382885
• Log P: 2.6266143
• 摩尔折射率: 125.8648 cm^3
• 极化性: 40.08368 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: 3.41
• LOG S: -4.78
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7