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

• ChemBase编号: 457418
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(nc(on1)Cc1c(ccc(c1)C)C)c1nnccc1
• Canonical SMILES: Cc1ccc(c(c1)Cc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C15H14N4O/c1-10-5-6-11(2)12(8-10)9-14-17-15(19-20-14)13-4-3-7-16-18-13/h3-8H,9H2,1-2H3
• InChIKey: VUQWZGQYLKAJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(2,5-dimethylbenzyl)-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): 3.180435
• LogD (pH = 7.4): 3.1804366
• Log P: 3.1804368
• 摩尔折射率: 88.6646 cm^3
• 极化性: 28.829903 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: 2.93
• LOG S: -3.65
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3