2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 666761
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c1-22(2)16-10-18(26)24(21-12-16)13-17(25)19-11-14-4-6-15(7-5-14)23-9-3-8-20-23/h3-10,12H,11,13H2,1-2H3,(H,19,25)
• InChIKey: VJKADFSUYWFEEL-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-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.006471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30727744
• LogD (pH = 7.4): 0.30733407
• Log P: 0.3073348
• 摩尔折射率: 100.3296 cm^3
• 极化性: 37.292522 Å^3
• 极化表面积: 82.83 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: -0.25
• LOG S: -2.87
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6