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

• ChemBase编号: 737175
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c2nc(no2)C2COCC2)nn(c(c1)c1sccc1)C
• Canonical SMILES: Cn1nc(cc1c1cccs1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2S/c1-18-11(12-3-2-6-21-12)7-10(16-18)14-15-13(17-20-14)9-4-5-19-8-9/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: PTUMLKWRXNMFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-methyl-5-(thiophen-2-yl)pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-methyl-5-(2-thienyl)-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): 2.2889838
• LogD (pH = 7.4): 2.2889843
• Log P: 2.2889843
• 摩尔折射率: 100.8308 cm^3
• 极化性: 31.177408 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: 1.22
• LOG S: -2.45
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3