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

• ChemBase编号: 833695
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)NCC1=O)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N5O3/c1-11-6-4-5-7-15(11)23-13(3)14(8-20-23)12(2)21-16(24)10-22-17(25)9-19-18(22)26/h4-8,12H,9-10H2,1-3H3,(H,19,26)(H,21,24)
• InChIKey: OJIHLQPKSLOUTQ-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-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.917316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6079279
• LogD (pH = 7.4): 0.6080075
• Log P: 0.60802174
• 摩尔折射率: 96.3303 cm^3
• 极化性: 36.74359 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: 0.64
• LOG S: -2.34
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5