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

• ChemBase编号: 552427
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c12c(noc1CCN(C2)Cc1ccc(n2nccc2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H19FN4O/c23-18-4-1-3-17(13-18)22-20-15-26(12-9-21(20)28-25-22)14-16-5-7-19(8-6-16)27-11-2-10-24-27/h1-8,10-11,13H,9,12,14-15H2
• InChIKey: IUJIWLYPQGZQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)pyrazole
• 别名: 3-(3-fluorophenyl)-5-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.6181349
• LogD (pH = 7.4): 3.3695982
• Log P: 3.9964454
• 摩尔折射率: 107.2951 cm^3
• 极化性: 41.668633 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: -4.81
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4