N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 411429
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CC1NC(=O)CC1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CC1CCC(=O)N1)C)CC
• InChI: InChI=1S/C15H24N4O2/c1-4-12(5-2)19-15(10(3)9-16-19)18-14(21)8-11-6-7-13(20)17-11/h9,11-12H,4-8H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: FZXODHYSSDTEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.878215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4783934
• LogD (pH = 7.4): 1.4784551
• Log P: 1.4784559
• 摩尔折射率: 92.4027 cm^3
• 极化性: 30.781502 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.46
• LOG S: -1.72
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6