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

• ChemBase编号: 563795
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(c2oc(cc2)Cn2nccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C14H14N4O3/c1-5-15-18(6-1)8-11-2-3-12(20-11)14-16-13(17-21-14)10-4-7-19-9-10/h1-3,5-6,10H,4,7-9H2
• InChIKey: JFJPMVAZYBUQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-oxadiazole
• 别名: 5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-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): 1.386605
• LogD (pH = 7.4): 1.3867215
• Log P: 1.386723
• 摩尔折射率: 96.1802 cm^3
• 极化性: 28.082176 Å^3
• 极化表面积: 79.11 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.67
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4