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

• ChemBase编号: 388354
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5O/c1-5-14-10-15(20-8-6-19(7-9-20)13(4)22)21-16(17-14)11(2)12(3)18-21/h10H,5-9H2,1-4H3
• InChIKey: YBCGFMSNTZMYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethanone
• 别名: 7-(4-acetyl-1-piperazinyl)-5-ethyl-2,3-dimethylpyrazolo[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): 1.4007043
• LogD (pH = 7.4): 1.401015
• Log P: 1.401019
• 摩尔折射率: 96.6279 cm^3
• 极化性: 32.188255 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: 1.44
• LOG S: -2.63
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2