2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 833999
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-3-9-24-18(26)16(20-19(24)27)11-17(25)23(2)12-14-10-15(22-21-14)13-7-5-4-6-8-13/h4-8,10,16H,3,9,11-12H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: SLBAFFLLHDSLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.542143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2017518
• LogD (pH = 7.4): 1.2018491
• Log P: 1.2018818
• 摩尔折射率: 100.302 cm^3
• 极化性: 39.398407 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7