1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(furan-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 517605
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(ncn1CCc1c([nH]nc1C)C)c1ccccc1)c1occc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1cnc(c1c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O/c1-14-17(15(2)23-22-14)10-11-24-13-21-19(16-7-4-3-5-8-16)20(24)18-9-6-12-25-18/h3-9,12-13H,10-11H2,1-2H3,(H,22,23)
• InChIKey: GLONYJXIPWBXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(furan-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(furan-2-yl)-4-phenylimidazole
• 别名: 4-{2-[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.232418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3341463
• LogD (pH = 7.4): 3.3865378
• Log P: 3.3872504
• 摩尔折射率: 98.8745 cm^3
• 极化性: 39.417793 Å^3
• 极化表面积: 59.64 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: 3.37
• LOG S: -4.5
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5