2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 603641
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: c12n(nc(n1)CC(=O)NCc1cc(no1)c1c(F)cccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C19H17FN6O2/c1-11-7-12(2)26-19(22-11)23-17(24-26)9-18(27)21-10-13-8-16(25-28-13)14-5-3-4-6-15(14)20/h3-8H,9-10H2,1-2H3,(H,21,27)
• InChIKey: SZMOPCOANUJIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{[3-(2-fluorophenyl)isoxazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.541153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7911325
• LogD (pH = 7.4): 2.79113
• Log P: 2.791133
• 摩尔折射率: 111.9462 cm^3
• 极化性: 38.009632 Å^3
• 极化表面积: 98.21 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5