3-(5-chloro-2-methoxypyridin-4-yl)-6-(4-fluorophenyl)pyridazine

• ChemBase编号: 352999
• 分子式: C16H11ClFN3O
• 平均质量: 315.7294432
• 单一同位素质量: 315.05746789
• SMILES: c1(c2nnc(c3ccc(cc3)F)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(nn1)c1ccc(cc1)F)Cl
• InChI: InChI=1S/C16H11ClFN3O/c1-22-16-8-12(13(17)9-19-16)15-7-6-14(20-21-15)10-2-4-11(18)5-3-10/h2-9H,1H3
• InChIKey: AEXCOSHKZWJURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-(4-fluorophenyl)pyridazine
• IUPAC传统名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-(4-fluorophenyl)pyridazine
• 别名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-(4-fluorophenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8077705
• LogD (pH = 7.4): 3.8078146
• Log P: 3.8078153
• 摩尔折射率: 82.9338 cm^3
• 极化性: 33.606667 Å^3
• 极化表面积: 47.9 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: 2.76
• LOG S: -3.86
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3