N-ethyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 418435
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-2-21(11-12-23-10-6-9-20-23)19(25)15-22-14-17(13-18(22)24)16-7-4-3-5-8-16/h3-10,17H,2,11-15H2,1H3
• InChIKey: HKQOKQLPNCVHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.464664
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8474927
• LogD (pH = 7.4): 0.8476236
• Log P: 0.84762526
• 摩尔折射率: 107.1624 cm^3
• 极化性: 36.83616 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7