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

• ChemBase编号: 370670
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H35N5O3/c1-6-27(25(34)31(16-18(2)3)26(35)28-27)23-10-12-30(13-11-23)24(33)22-9-7-8-21(15-22)17-32-20(5)14-19(4)29-32/h7-9,14-15,23H,2,6,10-13,16-17H2,1,3-5H3,(H,28,35)
• InChIKey: RCBICYORUGKDKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9642828
• LogD (pH = 7.4): 2.9669735
• Log P: 2.9670515
• 摩尔折射率: 146.8381 cm^3
• 极化性: 51.35597 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 2.37
• LOG S: -6.87
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6