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

• ChemBase编号: 846753
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5O3/c1-19(15(23)11-20-14(22)9-17-16(20)24)10-12-3-5-13(6-4-12)21-8-2-7-18-21/h2-8H,9-11H2,1H3,(H,17,24)
• InChIKey: HQDPRQYEJHFGIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.273955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29791716
• LogD (pH = 7.4): -0.2978664
• Log P: -0.29785997
• 摩尔折射率: 86.6173 cm^3
• 极化性: 33.22626 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.34
• LOG S: -2.61
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5