3-(2,5-difluorophenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 664420
• 分子式: C14H10F2N4
• 平均质量: 272.2528064
• 单一同位素质量: 272.08735278
• SMILES: c1(c2nnc(c3c(ccc(c3)F)F)cc2)n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(nn1)c1nccn1C)F
• InChI: InChI=1S/C14H10F2N4/c1-20-7-6-17-14(20)13-5-4-12(18-19-13)10-8-9(15)2-3-11(10)16/h2-8H,1H3
• InChIKey: IANVZDYVIMFZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorophenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-(2,5-difluorophenyl)-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-(2,5-difluorophenyl)-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): 2.608874
• LogD (pH = 7.4): 2.610094
• Log P: 2.6101096
• 摩尔折射率: 81.5425 cm^3
• 极化性: 27.668558 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: 1.85
• LOG S: -2.77
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2