5,5-dimethyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 683453
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H25N5O3/c1-17(2)15(24)19-16(25)22(17)12-14(23)21-10-4-3-6-13(21)7-11-20-9-5-8-18-20/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3,(H,19,24,25)
• InChIKey: ASUUTMZJUQKASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.092906594
• LogD (pH = 7.4): 0.09227838
• Log P: 0.093052424
• 摩尔折射率: 102.5202 cm^3
• 极化性: 35.158405 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: 0.73
• LOG S: -2.36
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5