5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 444278
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2c([nH]nc2C)C)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N5O3/c1-4-17(15(24)18-16(25)19-17)12-5-7-22(8-6-12)14(23)9-13-10(2)20-21-11(13)3/h12H,4-9H2,1-3H3,(H,20,21)(H2,18,19,24,25)
• InChIKey: FONSAMULSJYZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.156653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10230733
• LogD (pH = 7.4): -0.10000949
• Log P: -0.09921938
• 摩尔折射率: 92.7195 cm^3
• 极化性: 35.00397 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.32
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4