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

• ChemBase编号: 468482
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c1(nnn(c1)Cc1noc(c1)CC(C)C)c1nccs1
• Canonical SMILES: CC(Cc1onc(c1)Cn1nnc(c1)c1nccs1)C
• InChI: InChI=1S/C13H15N5OS/c1-9(2)5-11-6-10(16-19-11)7-18-8-12(15-17-18)13-14-3-4-20-13/h3-4,6,8-9H,5,7H2,1-2H3
• InChIKey: WIJMJUPPHADHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-[(5-isobutylisoxazol-3-yl)methyl]-4-(1,3-thiazol-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): 2.7137718
• LogD (pH = 7.4): 2.713805
• Log P: 2.7138052
• 摩尔折射率: 97.6121 cm^3
• 极化性: 29.005102 Å^3
• 极化表面积: 69.63 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: 2.14
• LOG S: -3.14
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5