4-cyclohexyl-3-{[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole

• ChemBase编号: 314847
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1c(c2cc(c(cc2C)C)C)ncc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1Cc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C21H27N5/c1-15-11-17(3)19(12-16(15)2)21-22-9-10-25(21)13-20-24-23-14-26(20)18-7-5-4-6-8-18/h9-12,14,18H,4-8,13H2,1-3H3
• InChIKey: QEQINRBPHXJUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-{[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclohexyl-3-{[2-(2,4,5-trimethylphenyl)imidazol-1-yl]methyl}-1,2,4-triazole
• 别名: 4-cyclohexyl-3-{[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.792183
• LogD (pH = 7.4): 4.364002
• Log P: 4.385151
• 摩尔折射率: 117.1562 cm^3
• 极化性: 40.237713 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.38
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4