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

• ChemBase编号: 444823
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15(2)24-12-16(10-21-24)11-22(3)20(26)14-23-13-18(9-19(23)25)17-7-5-4-6-8-17/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3
• InChIKey: QVSGEBDQOSQRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.46396
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1868821
• LogD (pH = 7.4): 1.1869516
• Log P: 1.1869526
• 摩尔折射率: 112.1048 cm^3
• 极化性: 38.592358 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: 1.19
• LOG S: -2.8
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6