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

• ChemBase编号: 738168
• 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(CC1)CCn1nccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H23N5O3/c22-14(3-2-13-15(23)19-16(24)18-13)20-9-4-12(5-10-20)6-11-21-8-1-7-17-21/h1,7-8,12-13H,2-6,9-11H2,(H2,18,19,23,24)
• InChIKey: JRDQGLAHTAEKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5294068
• LogD (pH = 7.4): -0.53171384
• Log P: -0.5292392
• 摩尔折射率: 97.8664 cm^3
• 极化性: 33.252735 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.33
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6