2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-1-(4-methoxyphenyl)-1H-imidazole

• ChemBase编号: 821565
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(Cc3n(ccn3)CC)ccn2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1Cc1nccn1CC
• InChI: InChI=1S/C19H20N6O/c1-3-23-11-8-20-17(23)14-24-12-9-21-18(24)19-22-10-13-25(19)15-4-6-16(26-2)7-5-15/h4-13H,3,14H2,1-2H3
• InChIKey: GRTZVUFDFZPACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-1-(4-methoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-{1-[(1-ethylimidazol-2-yl)methyl]imidazol-2-yl}-1-(4-methoxyphenyl)imidazole
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4254528
• LogD (pH = 7.4): 2.2782428
• Log P: 2.345914
• 摩尔折射率: 129.9278 cm^3
• 极化性: 38.108242 Å^3
• 极化表面积: 62.69 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: 3.12
• LOG S: -4.41
• 极化表面积: 62.69 Å^2
• 可自由旋转的化学键: 6