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

• ChemBase编号: 559375
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(c2cc(c3nc(no3)C3COCC3)no2)c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)c1onc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H15N5O3/c1-8-10(6-15-19(8)2)12-5-11(17-21-12)14-16-13(18-22-14)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: KJRQNGDXSKQGQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2689979
• LogD (pH = 7.4): 1.2690845
• Log P: 1.2690855
• 摩尔折射率: 100.5326 cm^3
• 极化性: 30.316784 Å^3
• 极化表面积: 92.0 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: 7
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.8
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 3