5-(1-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl)-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 484076
• 分子式: C14H21N7O3S
• 平均质量: 367.42664
• 单一同位素质量: 367.14265857
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CSc2nc(n[nH]2)N)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H21N7O3S/c1-2-14(10(23)16-12(24)18-14)8-3-5-21(6-4-8)9(22)7-25-13-17-11(15)19-20-13/h8H,2-7H2,1H3,(H3,15,17,19,20)(H2,16,18,23,24)
• InChIKey: NZLZKUPDFSKEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl)-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-5-ethylimidazolidine-2,4-dione
• 别名: 5-(1-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.13664
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.42548257
• LogD (pH = 7.4): -0.42622873
• Log P: -0.4254422
• 摩尔折射率: 93.9556 cm^3
• 极化性: 34.904297 Å^3
• 极化表面积: 146.1 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: 4
• Log P: -0.08
• LOG S: -3.12
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 5