5-hydroxy-2-(4-methylphenyl)-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 543506
• 分子式: C17H16F3N3O4
• 平均质量: 383.3218496
• 单一同位素质量: 383.10929067
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O4/c1-10-2-4-11(5-3-10)23-14(25)8-12(24)15(21-23)16(26)22-6-7-27-13(9-22)17(18,19)20/h2-5,8,13,24H,6-7,9H2,1H3
• InChIKey: XBSZLAYSEHPSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-methylphenyl)-6-[2-(trifluoromethyl)morpholine-4-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-hydroxy-2-(4-methylphenyl)-6-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridazin-3-one
• 别名: 5-hydroxy-2-(4-methylphenyl)-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 4.9039664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5540004
• LogD (pH = 7.4): -0.21130572
• Log P: 2.2477005
• 摩尔折射率: 89.7256 cm^3
• 极化性: 32.75475 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3