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

• ChemBase编号: 373335
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n12c(nc(cc1NC(c1ncnn1CC)C)C)cc(n2)C
• Canonical SMILES: CCn1ncnc1C(Nc1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C14H19N7/c1-5-20-14(15-8-16-20)11(4)18-13-6-9(2)17-12-7-10(3)19-21(12)13/h6-8,11,18H,5H2,1-4H3
• InChIKey: RRCGGPLONAHMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-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): 0.94191223
• LogD (pH = 7.4): 0.942329
• Log P: 0.9423343
• 摩尔折射率: 103.6633 cm^3
• 极化性: 29.868174 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.43
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4