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

• ChemBase编号: 765058
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(c2nn(cc2)C(C)C)onc1C1COCC1
• Canonical SMILES: CC(n1ccc(n1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H16N4O2/c1-8(2)16-5-3-10(14-16)12-13-11(15-18-12)9-4-6-17-7-9/h3,5,8-9H,4,6-7H2,1-2H3
• InChIKey: CBISPDRZANCSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[1-(propan-2-yl)-1H-pyrazol-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-isopropylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-isopropyl-1H-pyrazol-3-yl)-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): 1.8770496
• LogD (pH = 7.4): 1.8770502
• Log P: 1.8770502
• 摩尔折射率: 88.0946 cm^3
• 极化性: 25.276237 Å^3
• 极化表面积: 65.97 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: 0.36
• LOG S: -1.32
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3