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

• ChemBase编号: 687239
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(ccn1)CC)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CCn1ccnc1Cn1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-2-27-13-12-23-20(27)14-28-15-24-21(16-6-4-3-5-7-16)22(28)19-9-8-18(29-19)17-10-11-25-26-17/h3-13,15H,2,14H2,1H3,(H,25,26)
• InChIKey: IKZQKVVDLKTFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2242985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.906349
• LogD (pH = 7.4): 2.7221494
• Log P: 2.7900658
• 摩尔折射率: 111.1966 cm^3
• 极化性: 45.519997 Å^3
• 极化表面积: 77.46 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: 1
• Log P: 3.52
• LOG S: -5.01
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6