1-{3-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]phenyl}ethan-1-one

• ChemBase编号: 565637
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(c2nnc(c3cc(C(=O)C)ccc3)cc2)n(ccn1)C
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H14N4O/c1-11(21)12-4-3-5-13(10-12)14-6-7-15(19-18-14)16-17-8-9-20(16)2/h3-10H,1-2H3
• InChIKey: HMUKOVWMKMZRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]phenyl}ethanone
• 别名: 1-{3-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.961826
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8810713
• LogD (pH = 7.4): 1.8823371
• Log P: 1.8823533
• 摩尔折射率: 91.5125 cm^3
• 极化性: 32.11189 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.83
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3