5-(3-methylbutyl)-5-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 381230
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CCC(C)C)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H29N5O3/c1-16(2)8-11-23(21(30)25-22(31)26-23)18-9-12-27(13-10-18)20(29)17-14-24-28(15-17)19-6-4-3-5-7-19/h3-7,14-16,18H,8-13H2,1-2H3,(H2,25,26,30,31)
• InChIKey: HHCBSHKCUKTSFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.172559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.54746
• LogD (pH = 7.4): 2.5467503
• Log P: 2.5474746
• 摩尔折射率: 117.3518 cm^3
• 极化性: 45.154896 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.81
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5