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

• ChemBase编号: 748838
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCCc2sccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCCc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c1-19-17(23)12-14(13-18-19)20-7-9-21(10-8-20)16(22)6-2-4-15-5-3-11-24-15/h3,5,11-13H,2,4,6-10H2,1H3
• InChIKey: HQTFLDZKUGQMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3126974
• LogD (pH = 7.4): 1.3126988
• Log P: 1.3126988
• 摩尔折射率: 95.8409 cm^3
• 极化性: 35.539753 Å^3
• 极化表面积: 56.22 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: -0.09
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5