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

• ChemBase编号: 319676
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCn2nc(cc2)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C24H33N5O3S/c1-3-11-24(22(31)29(23(32)25-24)16-9-20-5-4-17-33-20)19-7-12-27(13-8-19)21(30)10-15-28-14-6-18(2)26-28/h4-6,14,17,19H,3,7-13,15-16H2,1-2H3,(H,25,32)
• InChIKey: JCSNOCIWXJVKAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.425324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.495328
• LogD (pH = 7.4): 2.4963496
• Log P: 2.4964035
• 摩尔折射率: 138.1278 cm^3
• 极化性: 48.826397 Å^3

Provided by Chembridge

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.3