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

• ChemBase编号: 820995
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CNC1=O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H25N5O4/c1-5-21-12(3)13(11(2)18-21)9-19(6-7-25-4)15(23)10-20-14(22)8-17-16(20)24/h5-10H2,1-4H3,(H,17,24)
• InChIKey: RYHSVZUXFHYCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.941643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3169932
• LogD (pH = 7.4): -1.3150913
• Log P: -1.3150544
• 摩尔折射率: 102.6923 cm^3
• 极化性: 34.547585 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.47
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8