5-(furan-2-yl)-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 615565
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1cc(on1)c1occc1
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1noc(c1)c1ccco1
• InChI: InChI=1S/C21H17N5O2/c1-14-10-17(24-23-14)21-20(15-6-3-2-4-7-15)22-13-26(21)12-16-11-19(28-25-16)18-8-5-9-27-18/h2-11,13H,12H2,1H3,(H,23,24)
• InChIKey: UZWQLGTYTZYCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-yl)-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-(furan-2-yl)-3-{[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 5-(2-furyl)-3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• Acid pKa: 13.75889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7136106
• LogD (pH = 7.4): 2.830508
• Log P: 2.8322728
• 摩尔折射率: 104.7808 cm^3
• 极化性: 42.811348 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.94
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 5