5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3-propylimidazolidine-2,4-dione

• ChemBase编号: 391635
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCN(CCn2ncnc2)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H25N7O3/c1-2-3-23-15(25)13(19-16(23)26)10-14(24)21-7-4-20(5-8-21)6-9-22-12-17-11-18-22/h11-13H,2-10H2,1H3,(H,19,26)
• InChIKey: ORNRCCUMXSWMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3-propylimidazolidine-2,4-dione
• 别名: 5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-3-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.691752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4649189
• LogD (pH = 7.4): -1.445671
• Log P: -1.3896713
• 摩尔折射率: 105.5769 cm^3
• 极化性: 35.77311 Å^3
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.97
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 7