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

• ChemBase编号: 706258
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)C1CCCC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc([nH]c1C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H21F2N3O/c1-11-18(15-7-6-13(20)9-16(15)21)23-19(22-11)12-8-17(25)24(10-12)14-4-2-3-5-14/h6-7,9,12,14H,2-5,8,10H2,1H3,(H,22,23)
• InChIKey: FBBLJVZXNVGMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6049147
• LogD (pH = 7.4): 3.0845647
• Log P: 3.0966477
• 摩尔折射率: 90.8102 cm^3
• 极化性: 35.509842 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: 2.19
• LOG S: -5.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3