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

• ChemBase编号: 612109
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H23N5O3/c1-2-18(16(24)20-17(25)21-18)12-6-9-23(10-7-12)11-13-3-4-15(26-13)14-5-8-19-22-14/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,19,22)(H2,20,21,24,25)
• InChIKey: UBCXEAKCASEECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.185044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.58992
• LogD (pH = 7.4): 0.16789569
• Log P: 1.1125659
• 摩尔折射率: 95.6304 cm^3
• 极化性: 37.718445 Å^3
• 极化表面积: 103.26 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: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5