5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 538516
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1cnn(c1)C
• InChI: InChI=1S/C19H25FN4O2/c1-23-13-15(12-22-23)14-24-17(4-7-19(24)25)8-9-21-10-11-26-18-5-2-16(20)3-6-18/h2-3,5-6,12-13,17,21H,4,7-11,14H2,1H3
• InChIKey: JXZLFZJGBLFKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8348184
• LogD (pH = 7.4): -0.7412063
• Log P: 1.3384749
• 摩尔折射率: 108.6992 cm^3
• 极化性: 37.426693 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9