1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 503985
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CCn2ncnc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)CCn2ncnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H26N8/c1-4-16-11-17(26-18(21-16)14(2)15(3)22-26)24-8-5-23(6-9-24)7-10-25-13-19-12-20-25/h11-13H,4-10H2,1-3H3
• InChIKey: JCZBUFAXCZEHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09708805
• LogD (pH = 7.4): 1.4561177
• Log P: 1.717186
• 摩尔折射率: 124.5232 cm^3
• 极化性: 37.945866 Å^3
• 极化表面积: 67.38 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.09
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5