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

• ChemBase编号: 536470
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-21(9-8-15-11-20-22(2)12-15)19(25)14-23-13-17(10-18(23)24)16-6-4-3-5-7-16/h3-7,11-12,17H,8-10,13-14H2,1-2H3
• InChIKey: LGWOGUROXVNZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.508951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7021288
• LogD (pH = 7.4): 0.7022295
• Log P: 0.70223075
• 摩尔折射率: 107.6924 cm^3
• 极化性: 36.75483 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: 0.63
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6