N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 711144
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CN1C(=O)CCC1)C
• Canonical SMILES: CN(C(=O)CN1CCCC1=O)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)20-13(4)14(12(3)17-20)9-18(5)16(22)10-19-8-6-7-15(19)21/h11H,6-10H2,1-5H3
• InChIKey: COJBNPHUAGYHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.464697
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017292622
• LogD (pH = 7.4): 0.019084347
• Log P: 0.01910724
• 摩尔折射率: 97.2794 cm^3
• 极化性: 32.542847 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: 0.4
• LOG S: -1.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5