4-(5-ethyl-4-phenyl-1H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 566249
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c([nH]c(c1c1ccccc1)CC)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCc1[nH]c(nc1c1ccccc1)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H25N3O/c1-4-16-18(14-8-6-5-7-9-14)21-19(20-16)15-10-17(23)22(12-15)11-13(2)3/h5-9,13,15H,4,10-12H2,1-3H3,(H,20,21)
• InChIKey: NHJUIKJDKRNFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-4-phenyl-1H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-ethyl-5-phenyl-3H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-(5-ethyl-4-phenyl-1H-imidazol-2-yl)-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.396728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7266915
• LogD (pH = 7.4): 3.2110708
• Log P: 3.2233675
• 摩尔折射率: 92.2324 cm^3
• 极化性: 36.9379 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5