5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 730969
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H15FN6O2/c19-14-4-2-1-3-12(14)17-13-9-24(6-5-15(13)27-23-17)8-11-7-16(26)25-18(22-11)20-10-21-25/h1-4,7,10H,5-6,8-9H2,(H,20,21,22)
• InChIKey: YTUADVVFLOJFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9948071
• LogD (pH = 7.4): 1.838888
• Log P: 1.8738995
• 摩尔折射率: 99.6433 cm^3
• 极化性: 36.32367 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.43
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 3