5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 319682
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: n1c(n[nH]c1CCN1C(=O)CCC1CCNCc1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1CCc1[nH]nc(n1)c1ccccc1)CCNCc1ccccc1F
• InChI: InChI=1S/C23H26FN5O/c24-20-9-5-4-8-18(20)16-25-14-12-19-10-11-22(30)29(19)15-13-21-26-23(28-27-21)17-6-2-1-3-7-17/h1-9,19,25H,10-16H2,(H,26,27,28)
• InChIKey: VEKHBNZAIVMAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 8.555399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26692227
• LogD (pH = 7.4): 1.799153
• Log P: 2.6915154
• 摩尔折射率: 126.1552 cm^3
• 极化性: 44.3474 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.03
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9