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

• ChemBase编号: 756223
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(ncc1CN1CCN(c3cc(=O)n(nc3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N7O/c1-13-8-14(2)25-18(21-13)15(10-20-25)12-23-4-6-24(7-5-23)16-9-17(26)22(3)19-11-16/h8-11H,4-7,12H2,1-3H3
• InChIKey: BLMROARUMCYIPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4335489
• LogD (pH = 7.4): 0.003744669
• Log P: 0.1845774
• 摩尔折射率: 112.6713 cm^3
• 极化性: 37.241344 Å^3
• 极化表面积: 69.34 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 3