5-{1-[(1-ethyl-3-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: 351171
• 分子式: C25H37N5O2S
• 平均质量: 471.65858
• 单一同位素质量: 471.26679645
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(nn(c2)CC)C)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)CCc1cccs1)C
• InChI: InChI=1S/C25H37N5O2S/c1-5-29-17-20(19(4)27-29)16-28-11-8-21(9-12-28)25(15-18(2)3)23(31)30(24(32)26-25)13-10-22-7-6-14-33-22/h6-7,14,17-18,21H,5,8-13,15-16H2,1-4H3,(H,26,32)
• InChIKey: LPYWFDGIJRNAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0999404
• LogD (pH = 7.4): 2.8740985
• Log P: 3.7262218
• 摩尔折射率: 143.5681 cm^3
• 极化性: 50.86241 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: 3.96
• LOG S: -5.98
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7