2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 671329
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: O=C(Nc1n(C)ncc1c1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H20N6O2/c1-22(2)14-9-17(26)24(20-10-14)12-16(25)21-18-15(11-19-23(18)3)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,25)
• InChIKey: AXNTUBZHBCJWKO-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-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-methyl-4-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.527545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6789516
• LogD (pH = 7.4): 0.6789553
• Log P: 0.67898804
• 摩尔折射率: 112.2066 cm^3
• 极化性: 37.880623 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.47
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5