N-cyclooctyl-3-(1-ethyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 698099
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(n(nc1)CC)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: CCn1ncnc1CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H26N4O/c1-2-19-14(16-12-17-19)10-11-15(20)18-13-8-6-4-3-5-7-9-13/h12-13H,2-11H2,1H3,(H,18,20)
• InChIKey: UDISGUKTLFZBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-(1-ethyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-cyclooctyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-cyclooctyl-3-(1-ethyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.61245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.124363
• LogD (pH = 7.4): 2.1244617
• Log P: 2.124463
• 摩尔折射率: 91.1532 cm^3
• 极化性: 30.596027 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5