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

• ChemBase编号: 853409
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(cnc1c1ccccc1)Cc1cc(no1)CC(C)C)c1c(nc[nH]1)C
• Canonical SMILES: CC(Cc1noc(c1)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)9-17-10-18(27-25-17)11-26-13-24-20(16-7-5-4-6-8-16)21(26)19-15(3)22-12-23-19/h4-8,10,12-14H,9,11H2,1-3H3,(H,22,23)
• InChIKey: DWWLLZLBXVYIRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5765803
• LogD (pH = 7.4): 3.1667707
• Log P: 3.1841688
• 摩尔折射率: 105.4113 cm^3
• 极化性: 42.26807 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6