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

• ChemBase编号: 864838
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2sc3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-20-18(23)11-15(12-19-20)22-8-6-21(7-9-22)13-16-10-14-4-2-3-5-17(14)24-16/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: ZNNRSRUJAANGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(1-benzothien-2-ylmethyl)-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): -0.528066
• LogD (pH = 7.4): 1.2441142
• Log P: 2.1823833
• 摩尔折射率: 98.3387 cm^3
• 极化性: 37.80586 Å^3
• 极化表面积: 39.15 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: 2.01
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3