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

• ChemBase编号: 598718
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-5-19-6-7-20(10-16(19)22)15-9-13(11(2)3)17-14-8-12(4)18-21(14)15/h8-9,11H,5-7,10H2,1-4H3
• InChIKey: XXORAZUQOCIFKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.521456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.659883
• LogD (pH = 7.4): 1.6602412
• Log P: 1.6602458
• 摩尔折射率: 96.3197 cm^3
• 极化性: 32.266937 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.61
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3