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

• ChemBase编号: 709352
• 分子式: C13H8ClFN4O
• 平均质量: 290.6802232
• 单一同位素质量: 290.0370668
• SMILES: n1c(onc1Cc1c(F)cccc1Cl)c1cnncc1
• Canonical SMILES: Fc1cccc(c1Cc1noc(n1)c1ccnnc1)Cl
• InChI: InChI=1S/C13H8ClFN4O/c14-10-2-1-3-11(15)9(10)6-12-18-13(20-19-12)8-4-5-16-17-7-8/h1-5,7H,6H2
• InChIKey: YYNPKIPHOXCWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridazine
• IUPAC传统名: 4-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridazine
• 别名: 4-[3-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5048668
• LogD (pH = 7.4): 2.5048685
• Log P: 2.5048687
• 摩尔折射率: 83.8496 cm^3
• 极化性: 26.930334 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: 1.8
• LOG S: -2.86
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3