1-(cyclopent-3-en-1-yl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 725103
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)c1ncc[nH]1
• Canonical SMILES: C1=CCC(C1)n1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H16N4/c1-2-6-13(7-3-1)15-16(17-18-10-11-19-17)21(12-20-15)14-8-4-5-9-14/h1-7,10-12,14H,8-9H2,(H,18,19)
• InChIKey: HBGZGWNGLIIJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-en-1-yl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(cyclopent-3-en-1-yl)-5-(1H-imidazol-2-yl)-4-phenylimidazole
• 别名: 3'-cyclopent-3-en-1-yl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.020494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5601542
• LogD (pH = 7.4): 2.9227695
• Log P: 2.930609
• 摩尔折射率: 94.1374 cm^3
• 极化性: 33.409515 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.56
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3