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

• ChemBase编号: 364902
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)C(C)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-13(2)24-11-14(9-21-24)10-23-8-7-18-16(12-23)19(22-25-18)15-5-3-4-6-17(15)20/h3-6,9,11,13H,7-8,10,12H2,1-2H3
• InChIKey: JOSKLQRFGSHYJW-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-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-isopropylpyrazole
• 别名: 3-(2-fluorophenyl)-5-[(1-isopropyl-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): 1.772221
• LogD (pH = 7.4): 3.0100133
• Log P: 3.1118698
• 摩尔折射率: 107.0042 cm^3
• 极化性: 36.842777 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: 3.0
• LOG S: -3.81
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3