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

• ChemBase编号: 389956
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cn(nc2)c2ccccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-4-24(22(31)28(15-17(2)3)23(32)26-24)19-10-12-27(13-11-19)21(30)18-14-25-29(16-18)20-8-6-5-7-9-20/h5-9,14,16,19H,2,4,10-13,15H2,1,3H3,(H,26,32)
• InChIKey: YRUKSZJUTKHYCV-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-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.307772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5695994
• LogD (pH = 7.4): 2.5695522
• Log P: 2.5696054
• 摩尔折射率: 121.9426 cm^3
• 极化性: 46.749733 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 2.52
• LOG S: -6.04
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5