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

• ChemBase编号: 452354
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1ccco1)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C20H20N4O/c1-3-16(17-11-12-22-23(17)2)24-14-21-19(15-8-5-4-6-9-15)20(24)18-10-7-13-25-18/h4-14,16H,3H2,1-2H3
• InChIKey: YVPKOQLIJRTPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.707757
• LogD (pH = 7.4): 3.749863
• Log P: 3.7504325
• 摩尔折射率: 108.4146 cm^3
• 极化性: 39.579006 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 3.69
• LOG S: -4.78
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5