6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 372212
• 分子式: C12H8F4N2O
• 平均质量: 272.1983328
• 单一同位素质量: 272.05727577
• SMILES: n1n(c(=O)ccc1c1c(C(F)(F)F)cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C12H8F4N2O/c1-18-11(19)5-4-10(17-18)8-3-2-7(13)6-9(8)12(14,15)16/h2-6H,1H3
• InChIKey: DECVIIZDHUIARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyridazin-3-one
• 别名: 6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.604109
• LogD (pH = 7.4): 2.604109
• Log P: 2.604109
• 摩尔折射率: 61.7902 cm^3
• 极化性: 21.510862 Å^3
• 极化表面积: 32.67 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: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.71
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2