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

• ChemBase编号: 623255
• 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(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-23-12-15(10-20-23)11-21(2)19(25)14-22-13-17(9-18(22)24)16-7-5-4-6-8-16/h4-8,10,12,17H,3,9,11,13-14H2,1-2H3
• InChIKey: QGQAURPMSGJZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(1-ethyl-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): 0.7703023
• LogD (pH = 7.4): 0.77037656
• Log P: 0.7703775
• 摩尔折射率: 107.686 cm^3
• 极化性: 36.752895 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: 0.84
• LOG S: -2.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6