3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 449867
• 分子式: C14H9F3N4O
• 平均质量: 306.2426696
• 单一同位素质量: 306.07284559
• SMILES: c1(nc(on1)Cc1cc(C(F)(F)F)ccc1)c1nnccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1onc(n1)c1cccnn1)(F)F
• InChI: InChI=1S/C14H9F3N4O/c15-14(16,17)10-4-1-3-9(7-10)8-12-19-13(21-22-12)11-5-2-6-18-20-11/h1-7H,8H2
• InChIKey: VTGPZVFLBXYFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-{5-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.059145
• LogD (pH = 7.4): 3.0591466
• Log P: 3.0591466
• 摩尔折射率: 84.5559 cm^3
• 极化性: 26.467703 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.64
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4