5-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 653730
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n12c(nc(cc1N1CCN(c3cc(=O)n(nc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H21N7O/c1-12-9-16(24-15(19-12)8-13(2)20-24)23-6-4-22(5-7-23)14-10-17(25)21(3)18-11-14/h8-11H,4-7H2,1-3H3
• InChIKey: IJXBUAOCGZWSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-[4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37194493
• LogD (pH = 7.4): 0.37231958
• Log P: 0.37232435
• 摩尔折射率: 107.2523 cm^3
• 极化性: 35.02507 Å^3
• 极化表面积: 69.34 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: 0.29
• LOG S: -3.23
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 2