5-(oxolan-3-yl)-4-phenyl-1-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-imidazole

• ChemBase编号: 824653
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c(c2sccc2)[nH]nc1
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)Cc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C21H20N4OS/c1-2-5-15(6-3-1)20-21(16-8-9-26-13-16)25(14-22-20)12-17-11-23-24-19(17)18-7-4-10-27-18/h1-7,10-11,14,16H,8-9,12-13H2,(H,23,24)
• InChIKey: QXLSOPXECNSSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-3-yl)-4-phenyl-1-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-imidazole
• IUPAC传统名: 5-(oxolan-3-yl)-4-phenyl-1-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}imidazole
• 别名: 4-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-5-(2-thienyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 12.5854645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.902239
• LogD (pH = 7.4): 3.3345354
• Log P: 3.3460875
• 摩尔折射率: 107.8721 cm^3
• 极化性: 43.129986 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.77
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5