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

• ChemBase编号: 637613
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc3ncsc3cc2)CC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H17N5O2S/c1-20-16(23)9-13(10-19-20)21-4-6-22(7-5-21)17(24)12-2-3-15-14(8-12)18-11-25-15/h2-3,8-11H,4-7H2,1H3
• InChIKey: OVLJFHBZFQCBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,3-benzothiazole-5-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1,3-benzothiazole-5-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(1,3-benzothiazol-5-ylcarbonyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6707172
• LogD (pH = 7.4): 0.6707404
• Log P: 0.6707407
• 摩尔折射率: 96.6143 cm^3
• 极化性: 36.429184 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2