4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-phenyl-1H-pyrazole

• ChemBase编号: 337135
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c23-20-9-5-4-8-18(20)22-19-15-26(11-10-21(19)28-25-22)13-16-12-24-27(14-16)17-6-2-1-3-7-17/h1-9,12,14H,10-11,13,15H2
• InChIKey: QJALBEKWSOOTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-phenylpyrazole
• 别名: 3-(2-fluorophenyl)-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5554857
• LogD (pH = 7.4): 3.8700845
• Log P: 3.9964454
• 摩尔折射率: 107.2951 cm^3
• 极化性: 41.675148 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.78
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4