3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}-1,2,4-oxadiazole

• ChemBase编号: 857665
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(c2n(nc1)ccn2C)c1nc(C2(c3ccc(cc3)F)COCC2)no1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H16FN5O2/c1-23-7-8-24-16(23)14(10-20-24)15-21-17(22-26-15)18(6-9-25-11-18)12-2-4-13(19)5-3-12/h2-5,7-8,10H,6,9,11H2,1H3
• InChIKey: YJSCMWYCLPMNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{1-methylpyrazolo[1,5-a]imidazol-7-yl}-1,2,4-oxadiazole
• 别名: 7-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3787475
• LogD (pH = 7.4): 3.3787477
• Log P: 3.3787477
• 摩尔折射率: 124.2959 cm^3
• 极化性: 34.71299 Å^3
• 极化表面积: 70.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 70.38 Å^2
• 可自由旋转的化学键: 3