2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 864565
• 分子式: C16H15F4N3O2
• 平均质量: 357.3028128
• 单一同位素质量: 357.11003962
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Fc1ccc(cc1Cn1ncc(cc1=O)N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O2/c17-14-2-1-12(16(18,19)20)7-11(14)10-23-15(24)8-13(9-21-23)22-3-5-25-6-4-22/h1-2,7-9H,3-6,10H2
• InChIKey: UNSAGZKOAALTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[2-fluoro-5-(trifluoromethyl)benzyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1288495
• LogD (pH = 7.4): 2.1288495
• Log P: 2.1288495
• 摩尔折射率: 84.429 cm^3
• 极化性: 29.97171 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3