5-methyl-2-({3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 859453
• 分子式: C16H11F3N6O2
• 平均质量: 376.2927496
• 单一同位素质量: 376.08955828
• SMILES: n12c(nc(n2)Cc2nc(no2)c2c(C(F)(F)F)cccc2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)Cc1onc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H11F3N6O2/c1-8-6-13(26)25-15(20-8)21-11(23-25)7-12-22-14(24-27-12)9-4-2-3-5-10(9)16(17,18)19/h2-6,26H,7H2,1H3
• InChIKey: BIHKZOVJTNXWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-({3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-methyl-2-({3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-methyl-2-({3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.268798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0571213
• LogD (pH = 7.4): 4.0044017
• Log P: 4.05784
• 摩尔折射率: 110.255 cm^3
• 极化性: 31.93503 Å^3
• 极化表面积: 102.23 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: 7
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4