N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 499434
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1n(ncc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H14ClN5O3/c16-11-3-1-2-10(6-11)8-21-12(4-5-18-21)19-13(22)9-20-14(23)7-17-15(20)24/h1-6H,7-9H2,(H,17,24)(H,19,22)
• InChIKey: POVKYZFYIJWTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.399503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5313386
• LogD (pH = 7.4): 0.5313657
• Log P: 0.5314097
• 摩尔折射率: 97.8788 cm^3
• 极化性: 32.597008 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: -0.12
• LOG S: -2.94
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5