1-[4-(furan-2-yl)butan-2-yl]-4-phenyl-5-(trimethyl-1H-pyrazol-4-yl)-1H-imidazole

• ChemBase编号: 387409
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)C(CCc2occc2)C)c(nn(c1C)C)C
• Canonical SMILES: CC(n1cnc(c1c1c(C)nn(c1C)C)c1ccccc1)CCc1ccco1
• InChI: InChI=1S/C23H26N4O/c1-16(12-13-20-11-8-14-28-20)27-15-24-22(19-9-6-5-7-10-19)23(27)21-17(2)25-26(4)18(21)3/h5-11,14-16H,12-13H2,1-4H3
• InChIKey: MWKPNJVOBKGYJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.087182
• LogD (pH = 7.4): 4.2142158
• Log P: 4.2161627
• 摩尔折射率: 123.2643 cm^3
• 极化性: 44.86877 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: 3.78
• LOG S: -5.16
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6