3-benzyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 493955
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1c([nH]nc1Cc1ccccc1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-10-7-12(19-18-10)9-14-15-13(16-17-14)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17)
• InChIKey: CLJWDSMDSVIGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-benzyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• 别名: 3-benzyl-5-[(3-methylisoxazol-5-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.333692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5085864
• LogD (pH = 7.4): 2.462931
• Log P: 2.5093696
• 摩尔折射率: 73.3394 cm^3
• 极化性: 26.713106 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.45
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4