2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 538753
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)c1nccs1
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c24-16(15-7-4-8-20-11-15)12-23-13-22-17(14-5-2-1-3-6-14)18(23)19-21-9-10-25-19/h1-11,13,16,24H,12H2
• InChIKey: NJADWKQFQOMWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.759923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.50568
• LogD (pH = 7.4): 2.5904014
• Log P: 2.5915575
• 摩尔折射率: 107.2794 cm^3
• 极化性: 39.071545 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 1.45
• LOG S: -1.68
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5