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

• ChemBase编号: 397974
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C13H19N5O3/c1-16(5-3-4-10-6-15-17(2)8-10)12(20)9-18-11(19)7-14-13(18)21/h6,8H,3-5,7,9H2,1-2H3,(H,14,21)
• InChIKey: NYFGDSZCAZMDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.976607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2226926
• LogD (pH = 7.4): -1.2226012
• Log P: -1.2225885
• 摩尔折射率: 86.515 cm^3
• 极化性: 28.48144 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: -1.54
• LOG S: -1.33
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6