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

• ChemBase编号: 378476
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2nc(cc2)C)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)13-23(21(30)28(22(31)24-23)14-19-5-4-12-32-19)18-7-9-26(10-8-18)20(29)15-27-11-6-17(3)25-27/h4-6,11-12,16,18H,7-10,13-15H2,1-3H3,(H,24,31)
• InChIKey: GCXRDHUMXGQFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2568622
• LogD (pH = 7.4): 2.2576761
• Log P: 2.2577486
• 摩尔折射率: 133.1116 cm^3
• 极化性: 46.99201 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: 2.72
• LOG S: -5.49
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6