2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 578226
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H16F3N5O2/c1-22(2)10-7-13(25)23(20-8-10)9-12(24)21-14(15(16,17)18)11-5-3-4-6-19-11/h3-8,14H,9H2,1-2H3,(H,21,24)
• InChIKey: ALZFQJBWLDFYQB-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-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.0245285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2440859
• LogD (pH = 7.4): 0.24324405
• Log P: 0.25236827
• 摩尔折射率: 84.4842 cm^3
• 极化性: 30.609467 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5