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

• ChemBase编号: 452153
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H31N5O2/c1-4-24(22(30)29(15-17(2)3)23(31)26-24)20-10-12-28(13-11-20)16-19-14-25-27-21(19)18-8-6-5-7-9-18/h5-9,14,20H,2,4,10-13,15-16H2,1,3H3,(H,25,27)(H,26,31)
• InChIKey: QTDILVIYAGWQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.623305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4486214
• LogD (pH = 7.4): 2.1579144
• Log P: 3.4644508
• 摩尔折射率: 121.7034 cm^3
• 极化性: 47.955235 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6