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

• ChemBase编号: 431459
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C30H33N5O2/c1-2-3-18-34-28(36)30(32-29(34)37,17-14-24-10-6-4-7-11-24)26-15-19-33(20-16-26)22-25-21-31-35(23-25)27-12-8-5-9-13-27/h4-13,21,23,26H,14-20,22H2,1H3,(H,32,37)
• InChIKey: YFWUMVBVKWCKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.39

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.420966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.376211
• LogD (pH = 7.4): 4.1441984
• Log P: 4.881284
• 摩尔折射率: 145.9458 cm^3
• 极化性: 56.01772 Å^3
• 极化表面积: 70.47 Å^2