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

• ChemBase编号: 384277
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c2cc(c(cc2C)C)Cn2ncnc2)ncc[nH]1
• Canonical SMILES: Cc1cc(C)c(cc1Cn1cncn1)c1ncc[nH]1
• InChI: InChI=1S/C14H15N5/c1-10-5-11(2)13(14-16-3-4-17-14)6-12(10)7-19-9-15-8-18-19/h3-6,8-9H,7H2,1-2H3,(H,16,17)
• InChIKey: DUXFCGNBXKPYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-imidazol-2-yl)-2,4-dimethylphenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-(1H-imidazol-2-yl)-2,4-dimethylphenyl]methyl}-1,2,4-triazole
• 别名: 1-[5-(1H-imidazol-2-yl)-2,4-dimethylbenzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.714529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6736128
• LogD (pH = 7.4): 2.3392107
• Log P: 2.3722024
• 摩尔折射率: 96.8869 cm^3
• 极化性: 28.211716 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3