2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{1-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 743314
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O2/c1-11(13-6-4-5-7-14(13)17(18,19)20)22-15(25)10-24-16(26)8-12(9-21-24)23(2)3/h4-9,11H,10H2,1-3H3,(H,22,25)
• InChIKey: XYDDHHBITRHVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{1-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{1-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{1-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.579211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5159397
• LogD (pH = 7.4): 1.5159372
• Log P: 1.5159398
• 摩尔折射率: 92.3604 cm^3
• 极化性: 33.2179 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5