5-ethyl-5-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 415040
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H19N5O4/c1-2-15(13(23)16-14(24)17-15)9-5-7-20(8-6-9)12(22)10-3-4-11(21)19-18-10/h3-4,9H,2,5-8H2,1H3,(H,19,21)(H2,16,17,23,24)
• InChIKey: AGIYTVDZWSGFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.572582
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.682666
• LogD (pH = 7.4): -0.6852867
• Log P: -0.68263245
• 摩尔折射率: 84.1576 cm^3
• 极化性: 31.654146 Å^3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.76
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 3