3-methyl-6-(3,4,5-trifluorophenyl)pyridazine

• ChemBase编号: 587870
• 分子式: C11H7F3N2
• 平均质量: 224.1818896
• 单一同位素质量: 224.05613289
• SMILES: c1(c(cc(cc1F)c1nnc(cc1)C)F)F
• Canonical SMILES: Cc1ccc(nn1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C11H7F3N2/c1-6-2-3-10(16-15-6)7-4-8(12)11(14)9(13)5-7/h2-5H,1H3
• InChIKey: YIYYREQRUBTGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(3,4,5-trifluorophenyl)pyridazine
• IUPAC传统名: 3-methyl-6-(3,4,5-trifluorophenyl)pyridazine
• 别名: 3-methyl-6-(3,4,5-trifluorophenyl)pyridazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3670723
• LogD (pH = 7.4): 2.3683388
• Log P: 2.368355
• 摩尔折射率: 53.7693 cm^3
• 极化性: 20.319708 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.06
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1