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

• ChemBase编号: 738610
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n(nc1)C)C)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1n(cnc1c1ccccc1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C23H26N4O/c1-16(22-11-10-17(2)28-22)12-21-23(19-8-6-5-7-9-19)24-15-27(21)14-20-13-25-26(4)18(20)3/h5-11,13,15-16H,12,14H2,1-4H3
• InChIKey: ULLKURCMSSPVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.18
• LOG S: -5.5
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.671391
• LogD (pH = 7.4): 4.2138877
• Log P: 4.232752
• 摩尔折射率: 123.8753 cm^3
• 极化性: 43.3914 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0