4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 478038
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1c([nH]c(c1c1cc(Cl)ccc1)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1nc([nH]c1C)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-10(2)21-9-13(8-15(21)22)17-19-11(3)16(20-17)12-5-4-6-14(18)7-12/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)
• InChIKey: XPIVHZGUGQNCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Log P: 2.8339696
• 摩尔折射率: 87.9364 cm^3
• 极化性: 35.08544 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
• Acid pKa: 13.448171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2873921
• LogD (pH = 7.4): 2.8193395

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1