3-(2-methyl-1H-imidazol-1-yl)-6-(2,4,6-trimethylphenyl)pyridazine

• ChemBase编号: 558716
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1(c(ncc1)C)c1nnc(c2c(cc(cc2C)C)C)cc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ccc(nn1)n1ccnc1C
• InChI: InChI=1S/C17H18N4/c1-11-9-12(2)17(13(3)10-11)15-5-6-16(20-19-15)21-8-7-18-14(21)4/h5-10H,1-4H3
• InChIKey: AGAREDPYWKNJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-6-(2,4,6-trimethylphenyl)pyridazine
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-6-(2,4,6-trimethylphenyl)pyridazine
• 别名: 3-mesityl-6-(2-methyl-1H-imidazol-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9174752
• LogD (pH = 7.4): 3.729687
• Log P: 3.82983
• 摩尔折射率: 96.3548 cm^3
• 极化性: 33.009647 Å^3
• 极化表面积: 43.6 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: 2.49
• LOG S: -3.36
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2