6-fluoro-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]quinoline

• ChemBase编号: 449857
• 分子式: C17H12FN5
• 平均质量: 305.3090832
• 单一同位素质量: 305.10767363
• SMILES: c1(c2nnc(c3c4c(cc(c3)F)cccn4)cc2)n(ccn1)C
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C17H12FN5/c1-23-8-7-20-17(23)15-5-4-14(21-22-15)13-10-12(18)9-11-3-2-6-19-16(11)13/h2-10H,1H3
• InChIKey: QDYPUMFJPGRWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]quinoline
• IUPAC传统名: 6-fluoro-8-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]quinoline
• 别名: 6-fluoro-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6231399
• LogD (pH = 7.4): 2.6250381
• Log P: 2.6250622
• 摩尔折射率: 95.2474 cm^3
• 极化性: 34.649193 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.77
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2