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

• ChemBase编号: 704586
• 分子式: C12H16ClN5O3
• 平均质量: 313.74014
• 单一同位素质量: 313.09416708
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C12H16ClN5O3/c1-7-11(13)8(2)18(16-7)4-3-14-9(19)6-17-10(20)5-15-12(17)21/h3-6H2,1-2H3,(H,14,19)(H,15,21)
• InChIKey: MLMFTTPHLVDNOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.256171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1678046
• LogD (pH = 7.4): -1.1673371
• Log P: -1.1672705
• 摩尔折射率: 86.2847 cm^3
• 极化性: 28.568926 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.55
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5