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

• ChemBase编号: 584058
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(19-7-5-6-13(19)20)14(21)16-9-11-8-12(18-17-11)15(2,3)4/h8,10H,5-7,9H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: UKQFBBBWYXMQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6826169
• LogD (pH = 7.4): 0.68273234
• Log P: 0.6827342
• 摩尔折射率: 80.7732 cm^3
• 极化性: 30.863821 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5