1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 743330
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCC1=CCCCC1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCC2=CCCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-16-19(23-14-22-16)21-20(18-10-6-3-7-11-18)24-15-25(21)13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14-15H,2,4-5,9,12-13H2,1H3,(H,22,23)
• InChIKey: ILVQDRZFBAXHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3-(2-cyclohex-1-en-1-ylethyl)-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.0430565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.067652
• LogD (pH = 7.4): 3.6691856
• Log P: 3.686974
• 摩尔折射率: 102.3842 cm^3
• 极化性: 41.423374 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.4
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5