N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 490994
• 分子式: C11H8F3N7O2
• 平均质量: 327.2221296
• 单一同位素质量: 327.06915719
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc(C(F)(F)F)on1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N7O2/c12-11(13,14)9-17-6(20-23-9)2-4-15-8(22)7-18-10-16-3-1-5-21(10)19-7/h1,3,5H,2,4H2,(H,15,22)
• InChIKey: JFEOLXWMFHBAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.773029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.586778
• LogD (pH = 7.4): 1.5867764
• Log P: 1.586778
• 摩尔折射率: 82.1306 cm^3
• 极化性: 24.468515 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.79
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5