1-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 660128
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(nc(cc1N1CCN(C(=O)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-11(2)14-10-16(21-15(17-14)9-12(3)18-21)20-7-5-19(6-8-20)13(4)22/h9-11H,5-8H2,1-4H3
• InChIKey: LXSRHROTSIZJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethanone
• 别名: 7-(4-acetyl-1-piperazinyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.430218
• LogD (pH = 7.4): 1.4305793
• Log P: 1.4305838
• 摩尔折射率: 96.1612 cm^3
• 极化性: 32.267113 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.53
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2