N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 629212
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-14-9-17(22(3)20-14)12-21(2)19(25)13-23-11-16(10-18(23)24)15-7-5-4-6-8-15/h4-9,16H,10-13H2,1-3H3
• InChIKey: GAVCWTBAACQWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.451422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46409452
• LogD (pH = 7.4): 0.4649302
• Log P: 0.46494085
• 摩尔折射率: 107.4064 cm^3
• 极化性: 36.674355 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5