4-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 434340
• 分子式: C13H11F3N2O2
• 平均质量: 284.2338496
• 单一同位素质量: 284.07726226
• SMILES: c1(c2cc(C(F)(F)F)cc(c2)OC)c(=O)[nH]nc(c1)C
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1cc(C)n[nH]c1=O
• InChI: InChI=1S/C13H11F3N2O2/c1-7-3-11(12(19)18-17-7)8-4-9(13(14,15)16)6-10(5-8)20-2/h3-6H,1-2H3,(H,18,19)
• InChIKey: DALNZGJWTYGUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-2H-pyridazin-3-one
• 别名: 4-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.6006365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0913644
• LogD (pH = 7.4): 2.091125
• Log P: 2.0913675
• 摩尔折射率: 67.3264 cm^3
• 极化性: 24.282858 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.79
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3