5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase编号: 755468
• 分子式: C16H15ClFN5O2
• 平均质量: 363.7740032
• 单一同位素质量: 363.08983065
• SMILES: c1(nc(on1)CCc1nc(n[nH]1)Cl)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H15ClFN5O2/c17-15-19-12(21-22-15)5-6-13-20-14(23-25-13)16(7-8-24-9-16)10-1-3-11(18)4-2-10/h1-4H,5-9H2,(H,19,21,22)
• InChIKey: WUWZKXWCOWOCHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.862211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0802126
• LogD (pH = 7.4): 3.06609
• Log P: 3.0803986
• 摩尔折射率: 102.1501 cm^3
• 极化性: 33.19543 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5