3-(3-fluorophenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 793907
• 分子式: C14H9FN6O
• 平均质量: 296.2592632
• 单一同位素质量: 296.08218716
• SMILES: c12n(ncn1)cc(cn2)Cc1nc(no1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(n1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C14H9FN6O/c15-11-3-1-2-10(5-11)13-19-12(22-20-13)4-9-6-16-14-17-8-18-21(14)7-9/h1-3,5-8H,4H2
• InChIKey: QVMHLFMMCTXBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-fluorophenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• 别名: 6-{[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.64365
• LogD (pH = 7.4): 2.643651
• Log P: 2.643651
• 摩尔折射率: 99.0111 cm^3
• 极化性: 28.00306 Å^3
• 极化表面积: 82.0 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.5
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3