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

• ChemBase编号: 712341
• 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)Cc1ccccc1)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-21(10-11-23-9-5-8-20-23)19(25)15-22-14-17(13-18(22)24)12-16-6-3-2-4-7-16/h2-9,17H,10-15H2,1H3
• InChIKey: PGKXZRZOXFTJBW-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-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.496288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9352534
• LogD (pH = 7.4): 0.93538433
• Log P: 0.935386
• 摩尔折射率: 107.0148 cm^3
• 极化性: 36.83683 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: 1.11
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7