N-ethyl-2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 581285
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(=O)C(C(=O)N(CCn2nccc2)CC)CCN1c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(C1=O)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-2-20(13-14-21-11-6-10-19-21)17(23)16-9-12-22(18(16)24)15-7-4-3-5-8-15/h3-8,10-11,16H,2,9,12-14H2,1H3
• InChIKey: IXOZDJGMPVHIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-2-oxo-1-phenyl-N-[2-(pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.065281
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2633699
• LogD (pH = 7.4): 1.2634999
• Log P: 1.2635025
• 摩尔折射率: 102.5805 cm^3
• 极化性: 34.985855 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5