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

• ChemBase编号: 610063
• 分子式: C12H16ClN5O3
• 平均质量: 313.74014
• 单一同位素质量: 313.09416708
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCn1ncc(c1)Cl)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C12H16ClN5O3/c1-16-9(11(20)17(2)12(16)21)5-10(19)14-3-4-18-7-8(13)6-15-18/h6-7,9H,3-5H2,1-2H3,(H,14,19)
• InChIKey: BCVQEKUQDZVULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8255715
• LogD (pH = 7.4): -0.82555723
• Log P: -0.82555693
• 摩尔折射率: 85.8849 cm^3
• 极化性: 28.714703 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.38
• LOG S: -1.62
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5