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

• ChemBase编号: 598781
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(=O)N(CC1)CCCC)CC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H27N5O/c1-5-7-8-21-9-10-22(12-17(21)24)16-11-15(6-2)19-18-13(3)14(4)20-23(16)18/h11H,5-10,12H2,1-4H3
• InChIKey: DYZNOFUGTYVXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.518688
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.59746
• LogD (pH = 7.4): 2.597768
• Log P: 2.597772
• 摩尔折射率: 105.9114 cm^3
• 极化性: 35.86458 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.82
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5