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

• ChemBase编号: 402749
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1n(cnn1)CC)CC
• Canonical SMILES: CCc1cc(NCCc2nncn2CC)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N7/c1-5-13-9-15(23-16(19-13)11(3)12(4)21-23)17-8-7-14-20-18-10-22(14)6-2/h9-10,17H,5-8H2,1-4H3
• InChIKey: DTQMFJFNAYOWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-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): 1.226863
• LogD (pH = 7.4): 1.2279402
• Log P: 1.227954
• 摩尔折射率: 103.5271 cm^3
• 极化性: 33.396507 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6