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

• ChemBase编号: 641569
• 分子式: C21H20N2O2S
• 平均质量: 364.4607
• 单一同位素质量: 364.12454889
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(S(=O)(=O)C)cc1)C1CC=CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C21H20N2O2S/c1-26(24,25)19-13-11-17(12-14-19)21-20(16-7-3-2-4-8-16)22-15-23(21)18-9-5-6-10-18/h2-8,11-15,18H,9-10H2,1H3
• InChIKey: YEPSHZCPDQIVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-en-1-yl)-5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(cyclopent-3-en-1-yl)-5-(4-methanesulfonylphenyl)-4-phenylimidazole
• 别名: 1-cyclopent-3-en-1-yl-5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.690958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.301882
• LogD (pH = 7.4): 3.5082452
• Log P: 3.5118427
• 摩尔折射率: 105.2208 cm^3
• 极化性: 43.240936 Å^3
• 极化表面积: 51.96 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4