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

• ChemBase编号: 853778
• 分子式: C12H9F3N2O
• 平均质量: 254.2078696
• 单一同位素质量: 254.06669758
• SMILES: c1(c(=O)[nH]nc(c1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c1-7-5-10(11(18)17-16-7)8-3-2-4-9(6-8)12(13,14)15/h2-6H,1H3,(H,17,18)
• InChIKey: IAYUGNOZZUQHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.601359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2490356
• LogD (pH = 7.4): 2.2487967
• Log P: 2.2490387
• 摩尔折射率: 60.8632 cm^3
• 极化性: 21.719175 Å^3
• 极化表面积: 41.46 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: 1
• Log P: 1.3
• LOG S: -2.17
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 2