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

• ChemBase编号: 709507
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(nnn(c1)Cc1cc(no1)CC(C)C)c1n(ccn1)C
• Canonical SMILES: CC(Cc1noc(c1)Cn1nnc(c1)c1nccn1C)C
• InChI: InChI=1S/C14H18N6O/c1-10(2)6-11-7-12(21-17-11)8-20-9-13(16-18-20)14-15-4-5-19(14)3/h4-5,7,9-10H,6,8H2,1-3H3
• InChIKey: UCUUOXOZRNGLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1,2,3-triazole
• 别名: 1-[(3-isobutylisoxazol-5-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.039817
• LogD (pH = 7.4): 2.1076186
• Log P: 2.10857
• 摩尔折射率: 100.1996 cm^3
• 极化性: 29.76105 Å^3
• 极化表面积: 74.56 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: 0
• Log P: 0.4
• LOG S: -1.63
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5