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

• ChemBase编号: 752906
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: c1(nc(on1)Cc1cc(c(cc1)F)C)c1nnccc1
• Canonical SMILES: Fc1ccc(cc1C)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H11FN4O/c1-9-7-10(4-5-11(9)15)8-13-17-14(19-20-13)12-3-2-6-16-18-12/h2-7H,8H2,1H3
• InChIKey: FPQGWIVAWQDAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(4-fluoro-3-methylbenzyl)-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): 2.8275988
• LogD (pH = 7.4): 2.8276005
• Log P: 2.8276005
• 摩尔折射率: 83.8398 cm^3
• 极化性: 26.758787 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.32
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3