5-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 827076
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ncnn1CC)C)CC
• Canonical SMILES: CCc1cc(NC(c2ncnn2CC)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N7/c1-6-13-8-14(23-15(20-13)10(3)11(4)21-23)19-12(5)16-17-9-18-22(16)7-2/h8-9,12,19H,6-7H2,1-5H3
• InChIKey: KNOZXQVJZMHMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1559346
• LogD (pH = 7.4): 2.156287
• Log P: 2.1562915
• 摩尔折射率: 113.3314 cm^3
• 极化性: 33.462288 Å^3
• 极化表面积: 72.93 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: 2.33
• LOG S: -3.48
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5