5-ethyl-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 696177
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)CCCn1nnnc1C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCCn1nnnc1C)C1CCNCC1
• InChI: InChI=1S/C15H25N7O2/c1-3-15(12-5-7-16-8-6-12)13(23)21(14(24)17-15)9-4-10-22-11(2)18-19-20-22/h12,16H,3-10H2,1-2H3,(H,17,24)
• InChIKey: GQLLPZHOJSZSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.410553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8118446
• LogD (pH = 7.4): -3.1418378
• Log P: -0.79642516
• 摩尔折射率: 100.7715 cm^3
• 极化性: 33.66751 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.82
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6