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

• ChemBase编号: 513194
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C19H29N5O3/c1-5-15-12(3)22-24(13(15)4)11-16(25)23-9-7-14(8-10-23)19(6-2)17(26)20-18(27)21-19/h14H,5-11H2,1-4H3,(H2,20,21,26,27)
• InChIKey: FMESHGLKHJRCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.161194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8205249
• LogD (pH = 7.4): 0.8219112
• Log P: 0.8226818
• 摩尔折射率: 112.3547 cm^3
• 极化性: 38.59232 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.61
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5