5-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 770362
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc(on1)CCc1nc(n[nH]1)C1CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-10-4-2-3-5-12(10)16-18-14(22-21-16)9-8-13-17-15(20-19-13)11-6-7-11/h2-5,11H,6-9H2,1H3,(H,17,19,20)
• InChIKey: FVXAWVWMYGTKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 10.241045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9160075
• LogD (pH = 7.4): 3.9159675
• Log P: 3.9165828
• 摩尔折射率: 95.2005 cm^3
• 极化性: 31.244541 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.33
• LOG S: -3.34
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5