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

• ChemBase编号: 613531
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2sc(cc2)CC)CC1)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-13-4-5-14(23-13)16(22)20-8-6-19(7-9-20)12-10-15(21)18(2)17-11-12/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: MOEYVACPZLUPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-ethylthiophene-2-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(5-ethylthiophene-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(5-ethyl-2-thienyl)carbonyl]-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): 1.5338252
• LogD (pH = 7.4): 1.5338256
• Log P: 1.5338256
• 摩尔折射率: 92.0138 cm^3
• 极化性: 33.437416 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3