2-(cyclohex-3-en-1-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 858619
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1c(n2cncc2)cccc1
• Canonical SMILES: C1=CCC(CC1)c1nccn1Cc1ccccc1n1cncc1
• InChI: InChI=1S/C19H20N4/c1-2-6-16(7-3-1)19-21-11-13-22(19)14-17-8-4-5-9-18(17)23-12-10-20-15-23/h1-2,4-5,8-13,15-16H,3,6-7,14H2
• InChIKey: BFHRLKUJZHSXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-3-en-1-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 2-(cyclohex-3-en-1-yl)-1-{[2-(imidazol-1-yl)phenyl]methyl}imidazole
• 别名: 2-cyclohex-3-en-1-yl-1-[2-(1H-imidazol-1-yl)benzyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.023203
• LogD (pH = 7.4): 3.2837691
• Log P: 3.4407349
• 摩尔折射率: 103.23 cm^3
• 极化性: 35.61386 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 3.15
• LOG S: -4.11
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4