4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 443572
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: n1c([nH]c(c1c1ccc(cc1)Cl)CC)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: CCc1[nH]c(nc1c1ccc(cc1)Cl)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-4-15-17(12-5-7-14(19)8-6-12)21-18(20-15)13-9-16(23)22(10-13)11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: KRRXFVNSYNRUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.392692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8598022
• LogD (pH = 7.4): 3.3441947
• Log P: 3.356492
• 摩尔折射率: 92.4604 cm^3
• 极化性: 36.9279 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4