2-({[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 658558
• 分子式: C16H16N8OS
• 平均质量: 368.41624
• 单一同位素质量: 368.11677817
• SMILES: n1c(nn(c1CSc1oc(nn1)C)Cc1ccccc1)Cn1ncnc1
• Canonical SMILES: Cc1nnc(o1)SCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H16N8OS/c1-12-20-21-16(25-12)26-9-15-19-14(8-23-11-17-10-18-23)22-24(15)7-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3
• InChIKey: OTKXCVRYABXDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-({[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2017462
• LogD (pH = 7.4): 1.2019672
• Log P: 1.2019701
• 摩尔折射率: 122.6346 cm^3
• 极化性: 36.35202 Å^3
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 7