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

• ChemBase编号: 475562
• 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(Cc1ccc(n2nccc2)cc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H23N5O3/c1-3-10-23-18(26)16(21-19(23)27)12-17(25)22(2)13-14-5-7-15(8-6-14)24-11-4-9-20-24/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,21,27)
• InChIKey: GGNMYFBGONZCSD-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-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-propyl-4-imidazolidinyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.720729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.030382
• LogD (pH = 7.4): 1.0304182
• Log P: 1.0304394
• 摩尔折射率: 100.3346 cm^3
• 极化性: 38.732014 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7