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

• ChemBase编号: 624367
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(n(cnc1c1ccccc1)C(c1cnccc1)CO)C=C(C)C
• Canonical SMILES: OCC(n1cnc(c1C=C(C)C)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-15(2)11-18-20(16-7-4-3-5-8-16)22-14-23(18)19(13-24)17-9-6-10-21-12-17/h3-12,14,19,24H,13H2,1-2H3
• InChIKey: LDZURUZAYBBRIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.824983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8563673
• LogD (pH = 7.4): 3.2669961
• Log P: 3.2746928
• 摩尔折射率: 96.6112 cm^3
• 极化性: 38.26941 Å^3
• 极化表面积: 50.94 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: 3.77
• LOG S: -3.45
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5