1-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 463220
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCCC(=O)c2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22-20(27)14-17(15-21-22)23-10-12-24(13-11-23)19(26)9-5-8-18(25)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
• InChIKey: ADXHLLZCUKBAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 2-methyl-5-[4-(5-oxo-5-phenylpentanoyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.127619
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70000935
• LogD (pH = 7.4): 0.7000108
• Log P: 0.7000108
• 摩尔折射率: 104.1845 cm^3
• 极化性: 38.762142 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6