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

• ChemBase编号: 706741
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c12c(noc1CCN(Cc1c(nn(c1)C)c1ccccc1)C2)c1c(F)cccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c1-27-13-17(22(25-27)16-7-3-2-4-8-16)14-28-12-11-21-19(15-28)23(26-29-21)18-9-5-6-10-20(18)24/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: LIMBFFLXTGZMON-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-methyl-3-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-methyl-3-phenylpyrazole
• 别名: 3-(2-fluorophenyl)-5-[(1-methyl-3-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): 2.2445178
• LogD (pH = 7.4): 3.932811
• Log P: 4.3715625
• 摩尔折射率: 122.601 cm^3
• 极化性: 44.127975 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: 3.96
• LOG S: -4.74
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4