N-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 428168
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2c(ncn2CCNC(=O)C)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCNC(=O)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-4-16-22-13(2)17(23-16)19-18(15-8-6-5-7-9-15)21-12-24(19)11-10-20-14(3)25/h5-9,12H,4,10-11H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: GXLKBZAIERXHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-[2-(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3764925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5015112
• LogD (pH = 7.4): 1.4163023
• Log P: 1.4571186
• 摩尔折射率: 97.5724 cm^3
• 极化性: 39.826324 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.63
• LOG S: -3.05
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6