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

• ChemBase编号: 685969
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(cc(cc1OC)c1nnc(cc1)C)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(nn1)C
• InChI: InChI=1S/C14H16N2O3/c1-9-5-6-11(16-15-9)10-7-12(17-2)14(19-4)13(8-10)18-3/h5-8H,1-4H3
• InChIKey: IEMVXIFXLMLAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4658
• LogD (pH = 7.4): 1.4672174
• Log P: 1.4672354
• 摩尔折射率: 72.5097 cm^3
• 极化性: 28.812138 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.65
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4