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

• ChemBase编号: 692334
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2cc(=O)[nH]nc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2cn[nH]c(=O)c2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H23N7O/c1-4-14-9-17(25-18(20-14)12(2)13(3)22-25)24-7-5-23(6-8-24)15-10-16(26)21-19-11-15/h9-11H,4-8H2,1-3H3,(H,21,26)
• InChIKey: WTUQMPZTMJDMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.362285
• LogD (pH = 7.4): 1.3621984
• Log P: 1.3626056
• 摩尔折射率: 112.0237 cm^3
• 极化性: 36.78103 Å^3
• 极化表面积: 78.13 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3