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

• ChemBase编号: 636747
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3/c1-14-7-5-6-10-16(14)13-18-19-17(20-21-18)12-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20,21)
• InChIKey: FAPSDUTVUSHZJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.889431
• LogD (pH = 7.4): 4.8891754
• Log P: 4.8898535
• 摩尔折射率: 87.0706 cm^3
• 极化性: 32.521126 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.197273

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5