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

• ChemBase编号: 768114
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-20(10-11-22-9-5-8-19-22)18(24)14-21-13-16(12-17(21)23)15-6-3-2-4-7-15/h2-9,16H,10-14H2,1H3
• InChIKey: XVEKRKZMMLXVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.495798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49068472
• LogD (pH = 7.4): 0.49081564
• Log P: 0.4908173
• 摩尔折射率: 102.4138 cm^3
• 极化性: 34.99696 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: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6