N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 632924
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nc(cc1)C)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCn1ccc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-5-7-20(18-12)8-6-14(21)17-13-9-15(22)19(10-13)11-16(2,3)4/h5,7,13H,6,8-11H2,1-4H3,(H,17,21)
• InChIKey: QTIIFZINZSJRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.537797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5290823
• LogD (pH = 7.4): 0.5301437
• Log P: 0.53015727
• 摩尔折射率: 95.2989 cm^3
• 极化性: 32.701973 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6