3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 424695
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c12c(noc1CCN(C2)c1nnc(c2n(ccn2)C)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H17FN6O/c1-26-11-9-22-20(26)16-6-7-18(24-23-16)27-10-8-17-14(12-27)19(25-28-17)13-4-2-3-5-15(13)21/h2-7,9,11H,8,10,12H2,1H3
• InChIKey: QAEJVVQHYVWZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-(2-fluorophenyl)-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9881983
• LogD (pH = 7.4): 2.9900916
• Log P: 2.9901156
• 摩尔折射率: 115.4203 cm^3
• 极化性: 39.43797 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3