4-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 820400
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1c(=O)n(ncc1N(C)C)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H18N4O2/c1-16-15(21)12-6-4-11(5-7-12)10-19-14(20)8-13(9-17-19)18(2)3/h4-9H,10H2,1-3H3,(H,16,21)
• InChIKey: GJLAFAYXBBQSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl}-N-methylbenzamide
• 别名: 4-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.84669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4011152
• LogD (pH = 7.4): 0.40111586
• Log P: 0.4011159
• 摩尔折射率: 83.1395 cm^3
• 极化性: 30.003448 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4