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

• ChemBase编号: 794823
• 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)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H17N5O3/c22-14(10-20-11-15(23)19-16(20)24)17-7-6-12-8-18-21(9-12)13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-11H2,(H,17,22)(H,19,23,24)
• InChIKey: YRJHEYVLTPMFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.617757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23294733
• LogD (pH = 7.4): -0.23546782
• Log P: -0.23287481
• 摩尔折射率: 86.4756 cm^3
• 极化性: 33.228554 Å^3
• 极化表面积: 96.33 Å^2