N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 560111
• 分子式: C13H10FN5O2
• 平均质量: 287.2492032
• 单一同位素质量: 287.08185281
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1[nH]nnc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H10FN5O2/c14-9-2-1-7-3-8(12(20)17-10(7)4-9)5-15-13(21)11-6-16-19-18-11/h1-4,6H,5H2,(H,15,21)(H,17,20)(H,16,18,19)
• InChIKey: YYAOPKJKELHYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.157065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17995165
• LogD (pH = 7.4): -0.8483542
• Log P: 0.26407212
• 摩尔折射率: 75.3211 cm^3
• 极化性: 26.178495 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -1.91
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3