3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase编号: 561537
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCC1NC(=O)NC1=O)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-22(15(23)8-7-13-16(24)19-17(25)18-13)10-12-9-14(21-20-12)11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3,(H,20,21)(H2,18,19,24,25)
• InChIKey: JBYCOQPOLGLECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38737574
• LogD (pH = 7.4): 0.38505888
• Log P: 0.3875365
• 摩尔折射率: 90.8877 cm^3
• 极化性: 35.72234 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.73
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6