5-(1-benzofuran-2-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 460699
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: n1(c(c2oc3c(c2)cccc3)c(nc1)c1ccccc1)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(n1cnc(c1c1cc2c(o1)cccc2)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C24H22N4O2/c1-27-19(12-13-26-27)20(15-29-2)28-16-25-23(17-8-4-3-5-9-17)24(28)22-14-18-10-6-7-11-21(18)30-22/h3-14,16,20H,15H2,1-2H3
• InChIKey: MGCOFVHHKBYESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8039508
• LogD (pH = 7.4): 3.842486
• Log P: 3.8430045
• 摩尔折射率: 126.5132 cm^3
• 极化性: 47.82281 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.31
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 6