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

• ChemBase编号: 418954
• 分子式: C11H7F3N2O
• 平均质量: 240.1812896
• 单一同位素质量: 240.05104751
• SMILES: c1(c(cc(cc1F)c1nnc(cc1)OC)F)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C11H7F3N2O/c1-17-10-3-2-9(15-16-10)6-4-7(12)11(14)8(13)5-6/h2-5H,1H3
• InChIKey: AOQQWNDRDZRIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6737645
• LogD (pH = 7.4): 2.6737711
• Log P: 2.6737711
• 摩尔折射率: 55.9545 cm^3
• 极化性: 21.137613 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.43
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2