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

• ChemBase编号: 557919
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2oc(cc2)CC)CC1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-14-4-5-15(22-14)12-19-6-8-20(9-7-19)13-10-16(21)18(2)17-11-13/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: ZCZVBAYLXHKFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0661957
• LogD (pH = 7.4): 0.5838562
• Log P: 0.9562495
• 摩尔折射率: 87.2791 cm^3
• 极化性: 32.123497 Å^3
• 极化表面积: 52.29 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.5
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4