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

• ChemBase编号: 345558
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2n(ccn2)C)n(Cc2n(cnn2)C2CCCCC2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H21N7/c1-21-9-7-17-15(21)16-18-8-10-22(16)11-14-20-19-12-23(14)13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
• InChIKey: LQPJSPICCCYFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2085344
• LogD (pH = 7.4): 1.3258766
• Log P: 1.3276376
• 摩尔折射率: 109.8495 cm^3
• 极化性: 32.856678 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 2.06
• LOG S: -3.23
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4