5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-(2-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 741739
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(c3n(c4c(OC)cccc4)ncn3)cnn1c(cc(n2)C)C
• Canonical SMILES: COc1ccccc1n1ncnc1c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H16N6O/c1-11-8-12(2)22-17(21-11)13(9-19-22)16-18-10-20-23(16)14-6-4-5-7-15(14)24-3/h4-10H,1-3H3
• InChIKey: IJXPGVLLFLKTQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2502873
• LogD (pH = 7.4): 2.2503018
• Log P: 2.250302
• 摩尔折射率: 112.6154 cm^3
• 极化性: 34.91413 Å^3
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.18
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3