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

• ChemBase编号: 333627
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)9-17-11-18(27-25-17)12-26-13-22-20(16-7-5-4-6-8-16)21(26)19-10-15(3)23-24-19/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,23,24)
• InChIKey: XCSWFLPDZULJIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4888902
• LogD (pH = 7.4): 3.6050706
• Log P: 3.6068227
• 摩尔折射率: 106.1439 cm^3
• 极化性: 42.260605 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.08
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6