3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-1,2,4-triazole

• ChemBase编号: 779443
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: c1(n(nc(n1)CCOC)CC(F)(F)F)c1c2c(n(nc2C)C)nc(c1)C
• Canonical SMILES: COCCc1nc(n(n1)CC(F)(F)F)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H19F3N6O/c1-9-7-11(13-10(2)22-24(3)15(13)20-9)14-21-12(5-6-26-4)23-25(14)8-16(17,18)19/h7H,5-6,8H2,1-4H3
• InChIKey: GKEQYQAFZRRDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-5-{1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl}-1,2,4-triazole
• 别名: 4-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.104364
• LogD (pH = 7.4): 2.104531
• Log P: 2.1045332
• 摩尔折射率: 122.6742 cm^3
• 极化性: 33.61817 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6