5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 839596
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1c(c(n(c1)CCn1c(ncc1)C)CC/C=C\CC)c1ccccc1
• Canonical SMILES: CC/C=C\CCc1n(cnc1c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H26N4/c1-3-4-5-9-12-20-21(19-10-7-6-8-11-19)23-17-25(20)16-15-24-14-13-22-18(24)2/h4-8,10-11,13-14,17H,3,9,12,15-16H2,1-2H3/b5-4-
• InChIKey: NJXSSOIUWJZWJZ-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methylimidazol-1-yl)ethyl]-4-phenylimidazole
• 别名: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.666632
• LogD (pH = 7.4): 4.017093
• Log P: 4.279956
• 摩尔折射率: 104.2492 cm^3
• 极化性: 40.585472 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.21
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8