3-methyl-6-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 666917
• 分子式: C15H11F3N4O
• 平均质量: 320.2692496
• 单一同位素质量: 320.08849565
• SMILES: c1(nc(on1)Cc1cc(C(F)(F)F)ccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N4O/c1-9-5-6-12(21-20-9)14-19-13(23-22-14)8-10-3-2-4-11(7-10)15(16,17)18/h2-7H,8H2,1H3
• InChIKey: NEZXGLBXDLDRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-methyl-6-{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): 3.259857
• LogD (pH = 7.4): 3.2598743
• Log P: 3.2598746
• 摩尔折射率: 89.1474 cm^3
• 极化性: 28.207323 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: 3.04
• LOG S: -4.13
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4