3-(but-2-yn-1-yl)-5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 349322
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C27H35N5O2/c1-4-6-16-32-25(33)27(28-26(32)34,15-12-22-10-8-7-9-11-22)24-13-17-30(18-14-24)19-23-20-31(5-2)29-21(23)3/h7-11,20,24H,5,12-19H2,1-3H3,(H,28,34)
• InChIKey: UJZDMMLLXYPGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.381335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0852228
• LogD (pH = 7.4): 2.859371
• Log P: 3.7115042
• 摩尔折射率: 145.8276 cm^3
• 极化性: 51.103127 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.21
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8