N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 709427
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O3/c1-15-13-18(25(22-15)14-16-5-3-2-4-6-16)21-19(26)23-9-7-17(8-10-23)24-11-12-28-20(24)27/h2-6,13,17H,7-12,14H2,1H3,(H,21,26)
• InChIKey: PDNDXMCREDGEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-benzyl-5-methylpyrazol-3-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3987368
• LogD (pH = 7.4): 1.399217
• Log P: 1.3992238
• 摩尔折射率: 116.1288 cm^3
• 极化性: 39.64118 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4