1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine

• ChemBase编号: 412839
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(CC1)CCn1cncc1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)CCn1ccnc1
• InChI: InChI=1S/C17H23N7/c1-2-15-13-17(24-16(20-15)3-4-19-24)23-11-9-21(10-12-23)7-8-22-6-5-18-14-22/h3-6,13-14H,2,7-12H2,1H3
• InChIKey: MMTMHQWWEQEIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(imidazol-1-yl)ethyl]piperazine
• 别名: 5-ethyl-7-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82028425
• LogD (pH = 7.4): 0.9329434
• Log P: 1.43626
• 摩尔折射率: 104.6645 cm^3
• 极化性: 35.30331 Å^3
• 极化表面积: 54.49 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: 0
• Log P: 1.47
• LOG S: -1.82
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5