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

• ChemBase编号: 510300
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-11-9-13(20-19-11)10-15-16-14(17-18-15)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,16,17,18)
• InChIKey: GGPYSHKFXDWADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9292934
• LogD (pH = 7.4): 2.9213948
• Log P: 2.9296088
• 摩尔折射率: 77.9404 cm^3
• 极化性: 28.478437 Å^3
• 极化表面积: 67.6 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: 2.02
• LOG S: -2.88
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5