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

• ChemBase编号: 548698
• 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)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c23-18-8-4-7-16(11-18)22-19-14-27(10-9-20(19)28-26-22)13-17-12-24-25-21(17)15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14H2,(H,24,25)
• InChIKey: TUZHMTMBPNBGTR-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.475337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9248996
• LogD (pH = 7.4): 3.6658957
• Log P: 4.2478867
• 摩尔折射率: 107.385 cm^3
• 极化性: 42.359417 Å^3
• 极化表面积: 57.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.45
• 极化表面积: 57.95 Å^2