1-ethyl-4-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 669947
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)C1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)n1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-23-11-15(9-17(23)25)24-12-21-18(14-7-5-4-6-8-14)19(24)16-10-20-13(2)22-16/h4-8,10,12,15H,3,9,11H2,1-2H3,(H,20,22)
• InChIKey: AILYOXZVHXWOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9992925
• LogD (pH = 7.4): 1.6497912
• Log P: 1.6696547
• 摩尔折射率: 95.5603 cm^3
• 极化性: 39.18323 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4