N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 711166
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(nnc1)CNC(=O)COc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(COc1cccnc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H21N5O2/c22-16(11-23-14-7-4-8-17-9-14)18-10-15-20-19-12-21(15)13-5-2-1-3-6-13/h4,7-9,12-13H,1-3,5-6,10-11H2,(H,18,22)
• InChIKey: GECAASSAVJAMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.372438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16850796
• LogD (pH = 7.4): 0.23336947
• Log P: 0.23428337
• 摩尔折射率: 86.1893 cm^3
• 极化性: 32.638226 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6