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

• ChemBase编号: 612393
• 分子式: C13H8ClFN4O
• 平均质量: 290.6802232
• 单一同位素质量: 290.0370668
• SMILES: c1(nc(on1)Cc1c(cc(cc1)F)Cl)c1nnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H8ClFN4O/c14-10-7-9(15)4-3-8(10)6-12-17-13(19-20-12)11-2-1-5-16-18-11/h1-5,7H,6H2
• InChIKey: SGNCSYKASYRCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(2-chloro-4-fluorobenzyl)-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): 2.89198
• LogD (pH = 7.4): 2.8919816
• Log P: 2.8919818
• 摩尔折射率: 83.6034 cm^3
• 极化性: 26.936567 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: 2.21
• LOG S: -3.21
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3