3-[5-(2-chloro-6-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 710656
• 分子式: C13H8ClFN4O
• 平均质量: 290.6802232
• 单一同位素质量: 290.0370668
• SMILES: c1(nc(no1)c1nnccc1)c1c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1c1onc(n1)c1cccnn1)Cl)C
• InChI: InChI=1S/C13H8ClFN4O/c1-7-4-5-8(15)10(11(7)14)13-17-12(19-20-13)9-3-2-6-16-18-9/h2-6H,1H3
• InChIKey: GGVNYFAFLNIWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-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): 3.4290092
• LogD (pH = 7.4): 3.4290109
• Log P: 3.4290109
• 摩尔折射率: 94.5836 cm^3
• 极化性: 27.614443 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.96
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2