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

• ChemBase编号: 626112
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCC1CCNCC)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-2-19-12-10-16-8-9-18(23)21(16)14-15-4-6-17(7-5-15)22-13-3-11-20-22/h3-7,11,13,16,19H,2,8-10,12,14H2,1H3
• InChIKey: RSBWYMZGXBISIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6647514
• LogD (pH = 7.4): -1.1977063
• Log P: 1.5664897
• 摩尔折射率: 92.1375 cm^3
• 极化性: 35.990906 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5