3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 580581
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: c1(c2nc(no2)C)nnn(c1)CCc1ccccc1
• Canonical SMILES: Cc1noc(n1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C13H13N5O/c1-10-14-13(19-16-10)12-9-18(17-15-12)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
• InChIKey: HAOYDCRUGWXOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-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): 2.5836005
• LogD (pH = 7.4): 2.5836008
• Log P: 2.5836008
• 摩尔折射率: 92.6561 cm^3
• 极化性: 26.565235 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.39
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4