5-{4-[2-(benzyloxy)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 392308
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)COCc2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)COCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-20-17(23)11-16(12-19-20)21-7-9-22(10-8-21)18(24)14-25-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: GQBYDDQLDYGCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(benzyloxy)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(benzyloxy)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(benzyloxy)acetyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 19.783964
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22669104
• LogD (pH = 7.4): 0.22669189
• Log P: 0.2266919
• 摩尔折射率: 95.9391 cm^3
• 极化性: 35.719646 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.05
• LOG S: -3.05
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5