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

• ChemBase编号: 506766
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)C1CCCC1)C)c1c(F)cccc1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1nc(c([nH]1)C)c1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-12-18(15-8-4-5-9-16(15)20)22-19(21-12)13-10-17(24)23(11-13)14-6-2-3-7-14/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: MWRIEMLYXXUQRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.463301
• LogD (pH = 7.4): 2.9419096
• Log P: 2.9539459
• 摩尔折射率: 90.5938 cm^3
• 极化性: 35.83155 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: 2.04
• LOG S: -4.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3