5-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole

• ChemBase编号: 669956
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2nc(no2)CCC)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: CCCc1noc(n1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C15H17N5O/c1-3-6-14-16-15(21-18-14)13-10-20(19-17-13)9-12-8-5-4-7-11(12)2/h4-5,7-8,10H,3,6,9H2,1-2H3
• InChIKey: JJGHYOMHZODVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2-methylphenyl)methyl]-1,2,3-triazol-4-yl}-3-propyl-1,2,4-oxadiazole
• 别名: 5-[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.878317
• LogD (pH = 7.4): 3.878317
• Log P: 3.878317
• 摩尔折射率: 102.1702 cm^3
• 极化性: 30.23995 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.53
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5