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

• ChemBase编号: 521712
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C1(NC(=O)NC1=O)c1cccnc1
• InChI: InChI=1S/C18H23N7O2/c1-2-25-15(20-12-21-25)11-24-8-5-13(6-9-24)18(14-4-3-7-19-10-14)16(26)22-17(27)23-18/h3-4,7,10,12-13H,2,5-6,8-9,11H2,1H3,(H2,22,23,26,27)
• InChIKey: VOGWQKSDUKVMLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7557745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3764648
• LogD (pH = 7.4): -0.3300778
• Log P: -0.27231073
• 摩尔折射率: 110.2466 cm^3
• 极化性: 37.656685 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.23
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5