2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 553321
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c2c3c([nH]c(=O)c2)ccc(c3)F)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cc(=O)[nH]c2c1cc(F)cc2)C1CCCCC1
• InChI: InChI=1S/C19H20FN5O2/c20-11-6-7-15-13(8-11)14(9-18(27)22-15)19-23-17(10-16(21)26)24-25(19)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,21,26)(H,22,27)
• InChIKey: LEJSARMYOZZARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1H-quinolin-4-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-cyclohexyl-5-(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.640068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7661014
• LogD (pH = 7.4): 2.7661014
• Log P: 2.7661016
• 摩尔折射率: 120.4079 cm^3
• 极化性: 36.524773 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 4