N-ethyl-2-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)acetamide

• ChemBase编号: 557256
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-21-19(27)15-24-10-12-25(13-11-24)20-14-17(16-6-4-3-5-7-16)23-18-8-9-22-26(18)20/h3-9,14H,2,10-13,15H2,1H3,(H,21,27)
• InChIKey: TVDJSLNBLLMDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-[4-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.300911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0764266
• LogD (pH = 7.4): 1.9450403
• Log P: 1.9820274
• 摩尔折射率: 115.8219 cm^3
• 极化性: 41.21631 Å^3
• 极化表面积: 65.77 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.86
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5