2-(2,4-dioxoimidazolidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 697457
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C1(=O)NC(=O)CN1CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3/c22-14(10-20-11-15(23)19-16(20)24)18-13(9-21-8-4-7-17-21)12-5-2-1-3-6-12/h1-8,13H,9-11H2,(H,18,22)(H,19,23,24)
• InChIKey: PVBMSGPBKJQQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.617539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31817013
• LogD (pH = 7.4): -0.32060185
• Log P: -0.31800652
• 摩尔折射率: 96.0215 cm^3
• 极化性: 32.578564 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.05
• LOG S: -2.85
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6