2-methyl-5-{4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 748375
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)16-10-15(13(3)25-16)18(24)22-7-5-21(6-8-22)14-9-17(23)20(4)19-11-14/h9-12H,5-8H2,1-4H3
• InChIKey: JXIPNOLZKYVQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(5-isopropyl-2-methylfuran-3-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(5-isopropyl-2-methyl-3-furoyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95737785
• LogD (pH = 7.4): 0.95737815
• Log P: 0.95737815
• 摩尔折射率: 97.352 cm^3
• 极化性: 35.24034 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.32
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3