2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 409424
• 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)Cc1ccccc1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-22(9-8-17-12-21-23(2)13-17)20(26)15-24-14-18(11-19(24)25)10-16-6-4-3-5-7-16/h3-7,12-13,18H,8-11,14-15H2,1-2H3
• InChIKey: ODQLWDFQHSKGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.509441
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1466975
• LogD (pH = 7.4): 1.1467981
• Log P: 1.1467994
• 摩尔折射率: 112.2934 cm^3
• 极化性: 38.595127 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: 0.99
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7