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

• ChemBase编号: 568603
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c(c(nc1)c1ccccc1)CC/C=C\CC)Cc1n(ccn1)C
• Canonical SMILES: CC/C=C\CCc1n(cnc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H24N4/c1-3-4-5-9-12-18-20(17-10-7-6-8-11-17)22-16-24(18)15-19-21-13-14-23(19)2/h4-8,10-11,13-14,16H,3,9,12,15H2,1-2H3/b5-4-
• InChIKey: NLZOVHNFISUKQC-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methylimidazol-2-yl)methyl]-4-phenylimidazole
• 别名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 2.7512174
• LogD (pH = 7.4): 4.06086
• Log P: 4.15281
• 摩尔折射率: 99.6591 cm^3
• 极化性: 38.819527 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.81
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7