2-methyl-5-[4-(3-phenylpropyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 739876
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)CCCc1ccccc1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-20-18(23)14-17(15-19-20)22-12-10-21(11-13-22)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
• InChIKey: XFBVJQGNVLJRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-phenylpropyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(3-phenylpropyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(3-phenylpropyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0419945
• LogD (pH = 7.4): 0.6906441
• Log P: 1.907149
• 摩尔折射率: 94.5705 cm^3
• 极化性: 35.25101 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5