2-{1-cyclohexyl-5-[(4-oxo-1,4-dihydroquinolin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 448831
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)Cn1c2c(c(=O)cc1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1ccc(=O)c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c21-18(27)12-19-22-20(25(23-19)14-6-2-1-3-7-14)13-24-11-10-17(26)15-8-4-5-9-16(15)24/h4-5,8-11,14H,1-3,6-7,12-13H2,(H2,21,27)
• InChIKey: ZALFACDMICHYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[(4-oxo-1,4-dihydroquinolin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[(4-oxoquinolin-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[(4-oxoquinolin-1(4H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.680924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6113787
• LogD (pH = 7.4): 2.6115785
• Log P: 2.6115808
• 摩尔折射率: 115.0755 cm^3
• 极化性: 38.57401 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.5
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 5