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

• ChemBase编号: 376501
• 分子式: C13H11F3N4O2S
• 平均质量: 344.3122496
• 单一同位素质量: 344.05548127
• SMILES: c12c(nn(c1sc(c1nc(no1)C1COCC1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1onc(n1)C1COCC1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N4O2S/c1-20-12-7(9(18-20)13(14,15)16)4-8(23-12)11-17-10(19-22-11)6-2-3-21-5-6/h4,6H,2-3,5H2,1H3
• InChIKey: XGOGJTYMXCWYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 1-methyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.943418
• LogD (pH = 7.4): 2.943418
• Log P: 2.943418
• 摩尔折射率: 97.043 cm^3
• 极化性: 28.446295 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: 3.27
• LOG S: -4.5
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3