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

• ChemBase编号: 604235
• 分子式: C21H19N3OS
• 平均质量: 361.46006
• 单一同位素质量: 361.12488324
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)c1c(ccs1)C
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C21H19N3OS/c1-15-9-11-26-21(15)20-19(16-6-3-2-4-7-16)23-14-24(20)13-18(25)17-8-5-10-22-12-17/h2-12,14,18,25H,13H2,1H3
• InChIKey: FDCOBARPGLSKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6849275
• LogD (pH = 7.4): 3.8434954
• Log P: 3.8457892
• 摩尔折射率: 104.0367 cm^3
• 极化性: 42.420303 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 2.92
• LOG S: -3.03
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5