2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 392730
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1n(c(cc1c1ccccc1)CNC(=O)Cn1c(=O)cc(cn1)N(C)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23(2)15-10-19(27)25(21-12-15)13-18(26)20-11-16-9-17(22-24(16)3)14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,20,26)
• InChIKey: DJZOHFWVPLTWRK-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-3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(2-methyl-5-phenylpyrazol-3-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.887554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60235924
• LogD (pH = 7.4): 0.60245186
• Log P: 0.6024532
• 摩尔折射率: 115.513 cm^3
• 极化性: 39.72421 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: -0.09
• LOG S: -3.11
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6