3-[5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 462928
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(noc1c1cc(c(cc1C)C)C)c1nnccc1
• Canonical SMILES: Cc1cc(C)c(cc1c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C15H14N4O/c1-9-7-11(3)12(8-10(9)2)15-17-14(19-20-15)13-5-4-6-16-18-13/h4-8H,1-3H3
• InChIKey: IOYWEDOUFUXLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2,4,5-trimethylphenyl)-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): 3.7174642
• LogD (pH = 7.4): 3.7174659
• Log P: 3.7174659
• 摩尔折射率: 99.6448 cm^3
• 极化性: 29.522602 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: 3.48
• LOG S: -4.12
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2