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

• ChemBase编号: 525061
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c23-19-9-5-4-8-17(19)22-18-14-27(11-10-20(18)28-26-22)13-16-12-24-25-21(16)15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,24,25)
• InChIKey: FMCAWWORUCNFEQ-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}-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}-3-phenyl-1H-pyrazole
• 别名: 3-(2-fluorophenyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.475337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.19448
• LogD (pH = 7.4): 3.8566062
• Log P: 4.2478867
• 摩尔折射率: 107.385 cm^3
• 极化性: 42.365425 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.35
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4