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

• ChemBase编号: 517924
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23(2)17-10-19(27)25(22-12-17)14-18(26)20-9-8-15-11-21-24(13-15)16-6-4-3-5-7-16/h3-7,10-13H,8-9,14H2,1-2H3,(H,20,26)
• InChIKey: BLOGVBUUEDIQSU-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-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.190875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5959561
• LogD (pH = 7.4): 0.5959955
• Log P: 0.595996
• 摩尔折射率: 105.0846 cm^3
• 极化性: 39.133656 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.83
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7