1-cyclopropyl-4-[5-(2,4-dimethylphenyl)-4-methyl-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 394147
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1([nH]c(c(n1)C)c1c(cc(cc1)C)C)C1CN(C(=O)C1)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)c1[nH]c(nc1C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H23N3O/c1-11-4-7-16(12(2)8-11)18-13(3)20-19(21-18)14-9-17(23)22(10-14)15-5-6-15/h4,7-8,14-15H,5-6,9-10H2,1-3H3,(H,20,21)
• InChIKey: GRVIQPXIDWXYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[5-(2,4-dimethylphenyl)-4-methyl-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(2,4-dimethylphenyl)-5-methyl-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[5-(2,4-dimethylphenyl)-4-methyl-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.166264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8792604
• LogD (pH = 7.4): 2.4008164
• Log P: 2.414909
• 摩尔折射率: 90.9491 cm^3
• 极化性: 36.030563 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3