5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 480756
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H31N5O2/c1-17(2)8-11-23(21(29)25-22(30)26-23)19-9-12-27(13-10-19)15-18-14-24-28(16-18)20-6-4-3-5-7-20/h3-7,14,16-17,19H,8-13,15H2,1-2H3,(H2,25,26,29,30)
• InChIKey: GRMNKQPUCUBVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.18663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6858092
• LogD (pH = 7.4): 2.453146
• Log P: 3.190879
• 摩尔折射率: 117.0227 cm^3
• 极化性: 45.669113 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6