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

• ChemBase编号: 530626
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1c1cc(Cn2nccc2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H16N4O2/c1-3-12(10-20-7-2-6-17-20)9-13(4-1)16-18-15(19-22-16)14-5-8-21-11-14/h1-4,6-7,9,14H,5,8,10-11H2
• InChIKey: LDSZWACHIJBSAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4553764
• LogD (pH = 7.4): 2.455498
• Log P: 2.4554994
• 摩尔折射率: 103.9118 cm^3
• 极化性: 31.133713 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.46
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4