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

• ChemBase编号: 442752
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(n2nccc2)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1cnc(c1c1cccc(c1)n1cccn1)c1ccccc1
• InChI: InChI=1S/C23H19N5O/c1-17-13-20(26-29-17)15-27-16-24-22(18-7-3-2-4-8-18)23(27)19-9-5-10-21(14-19)28-12-6-11-25-28/h2-14,16H,15H2,1H3
• InChIKey: FBQQEMZTFGXMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9132671
• LogD (pH = 7.4): 4.130762
• Log P: 4.1346245
• 摩尔折射率: 112.7312 cm^3
• 极化性: 45.293728 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.22
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5