2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 835439
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1cn(nc1)c1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-21-15(17(25)22(2)18(21)26)10-16(24)19-9-8-13-11-20-23(12-13)14-6-4-3-5-7-14/h3-7,11-12,15H,8-10H2,1-2H3,(H,19,24)
• InChIKey: NODSLIHVEANYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4397305
• LogD (pH = 7.4): 0.43976972
• Log P: 0.43977028
• 摩尔折射率: 95.817 cm^3
• 极化性: 36.89807 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.52
• LOG S: -2.66
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6