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

• ChemBase编号: 358393
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H21N7/c1-5-21-9-17-19-13(21)6-7-16-14-8-10(2)18-15-11(3)12(4)20-22(14)15/h8-9,16H,5-7H2,1-4H3
• InChIKey: HNNOTZVOEJXMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,5-trimethylpyrazolo[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): 0.5263205
• LogD (pH = 7.4): 0.5274043
• Log P: 0.52741814
• 摩尔折射率: 98.9002 cm^3
• 极化性: 31.560026 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: 1.75
• LOG S: -2.88
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5