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

• ChemBase编号: 545294
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc(on1)CCc1n[nH]c(c1C)C)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H21FN4O2/c1-12-13(2)22-23-16(12)7-8-17-21-18(24-26-17)19(9-10-25-11-19)14-3-5-15(20)6-4-14/h3-6H,7-11H2,1-2H3,(H,22,23)
• InChIKey: YWNPVKZUAQQHBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.419476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.554802
• LogD (pH = 7.4): 3.5570755
• Log P: 3.5571043
• 摩尔折射率: 107.8191 cm^3
• 极化性: 35.451122 Å^3
• 极化表面积: 76.83 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: 2.67
• LOG S: -4.07
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5