5-(furan-2-yl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazole

• ChemBase编号: 710818
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1[nH]nc(c1)C)C)c1occc1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cnc(c1c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O/c1-14-11-17(23-22-14)12-15(2)24-13-21-19(16-7-4-3-5-8-16)20(24)18-9-6-10-25-18/h3-11,13,15H,12H2,1-2H3,(H,22,23)
• InChIKey: JFPJHFWQNSQXIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2456143
• LogD (pH = 7.4): 3.2948954
• Log P: 3.295564
• 摩尔折射率: 98.1315 cm^3
• 极化性: 39.498856 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: 3.51
• LOG S: -4.62
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5