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

• ChemBase编号: 523954
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cn(nc2)C)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H33N5O2S/c1-17(2)13-23(19-6-9-27(10-7-19)16-18-14-24-26(3)15-18)21(29)28(22(30)25-23)11-8-20-5-4-12-31-20/h4-5,12,14-15,17,19H,6-11,13,16H2,1-3H3,(H,25,30)
• InChIKey: CWXMMGMXHXASRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.41309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7603066
• LogD (pH = 7.4): 2.5255892
• Log P: 3.2380438
• 摩尔折射率: 134.228 cm^3
• 极化性: 47.2658 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7