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

• ChemBase编号: 749659
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(c2nnn(c2)CCc2ccccc2)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1nnn(c1)CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5O/c1-11(2)14-16-15(21-18-14)13-10-20(19-17-13)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: DHFNWQOLIXATHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-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): 3.769232
• LogD (pH = 7.4): 3.7692323
• Log P: 3.7692323
• 摩尔折射率: 101.8575 cm^3
• 极化性: 30.241182 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: 2.42
• LOG S: -3.33
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5