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

• ChemBase编号: 464282
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H23N5O3/c1-2-10-9-17-20-14(10)11-5-7-21(8-6-11)13(22)4-3-12-15(23)19-16(24)18-12/h9,11-12H,2-8H2,1H3,(H,17,20)(H2,18,19,23,24)
• InChIKey: RDAQGCHHOTYTBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637346
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21895589
• LogD (pH = 7.4): -0.221267
• Log P: -0.21878678
• 摩尔折射率: 88.0157 cm^3
• 极化性: 33.253292 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.01
• LOG S: -2.95
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5