3-(3-fluoro-5-methylphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 858910
• 分子式: C15H13FN4
• 平均质量: 268.2889232
• 单一同位素质量: 268.11242466
• SMILES: c1(c2nnc(c3cc(cc(c3)C)F)cc2)n(ccn1)C
• Canonical SMILES: Cc1cc(F)cc(c1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H13FN4/c1-10-7-11(9-12(16)8-10)13-3-4-14(19-18-13)15-17-5-6-20(15)2/h3-9H,1-2H3
• InChIKey: DJJKPHQZBLECEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-5-methylphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-(3-fluoro-5-methylphenyl)-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-(3-fluoro-5-methylphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9795513
• LogD (pH = 7.4): 2.980813
• Log P: 2.980829
• 摩尔折射率: 86.3673 cm^3
• 极化性: 29.7677 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: 1.73
• LOG S: -2.63
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2