5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 582785
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCC1CCNCCOC)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-25-13-11-20-10-8-17-6-7-19(24)22(17)15-16-4-2-5-18(14-16)23-12-3-9-21-23/h2-5,9,12,14,17,20H,6-8,10-11,13,15H2,1H3
• InChIKey: HTOSBMGBKAXRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[3-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0307393
• LogD (pH = 7.4): -1.0638573
• Log P: 1.1627063
• 摩尔折射率: 98.4324 cm^3
• 极化性: 38.515427 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: 1.32
• LOG S: -2.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8