2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 857488
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)NCC1=O)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H21N5O3/c1-13(24-19(27)12-25-20(28)11-22-21(25)29)17-10-23-26(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-10,13H,11-12H2,1-2H3,(H,22,29)(H,24,27)
• InChIKey: WUOSBMSBIWJNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.918018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.083984
• LogD (pH = 7.4): 1.0840629
• Log P: 1.0840771
• 摩尔折射率: 107.7393 cm^3
• 极化性: 42.451557 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.26
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5