3-[3-(4-methanesulfonylphenyl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole

• ChemBase编号: 715296
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: S(=O)(=O)(c1ccc(c2cc(c3nn(Cc4n(cnc4)C)cc3)ccc2)cc1)C
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H20N4O2S/c1-24-15-22-13-19(24)14-25-11-10-21(23-25)18-5-3-4-17(12-18)16-6-8-20(9-7-16)28(2,26)27/h3-13,15H,14H2,1-2H3
• InChIKey: YRFGXVKSBCIGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methanesulfonylphenyl)phenyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(4-methanesulfonylphenyl)phenyl]-1-[(3-methylimidazol-4-yl)methyl]pyrazole
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[4'-(methylsulfonyl)-3-biphenylyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 19.698496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.141535
• LogD (pH = 7.4): 2.6061285
• Log P: 2.6713958
• 摩尔折射率: 121.207 cm^3
• 极化性: 44.963123 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.95
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 5