5-ethyl-5-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 473507
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N5O4/c1-3-19(17(26)20-18(27)21-19)12-6-8-24(9-7-12)16(25)14-10-13(22-23-14)15-5-4-11(2)28-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,22,23)(H2,20,21,26,27)
• InChIKey: XGTYGDOWLAMTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.65366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8022697
• LogD (pH = 7.4): 0.77954763
• Log P: 0.8025685
• 摩尔折射率: 101.1092 cm^3
• 极化性: 39.00372 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 4