3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 588442
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(c2nnc(c3cc(c(OCc4ccccc4)cc3)F)cc2)n(ccn1)C
• Canonical SMILES: Fc1cc(ccc1OCc1ccccc1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C21H17FN4O/c1-26-12-11-23-21(26)19-9-8-18(24-25-19)16-7-10-20(17(22)13-16)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
• InChIKey: DITBJDTYTANONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-[4-(benzyloxy)-3-fluorophenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

JChem

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.032927
• LogD (pH = 7.4): 4.0341935
• Log P: 4.0342097
• 摩尔折射率: 112.4019 cm^3
• 极化性: 40.11359 Å^3

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.12