5-(2-fluoro-5-methylphenyl)-1-methyl-1H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase编号: 844687
• 分子式: C13H11FN4
• 平均质量: 242.2516432
• 单一同位素质量: 242.09677459
• SMILES: c12nnn(c1ccc(n2)c1c(ccc(c1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1)c1ccc2c(n1)nnn2C)F
• InChI: InChI=1S/C13H11FN4/c1-8-3-4-10(14)9(7-8)11-5-6-12-13(15-11)16-17-18(12)2/h3-7H,1-2H3
• InChIKey: QKOCXRQBPXMWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-5-methylphenyl)-1-methyl-1H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC传统名: 5-(2-fluoro-5-methylphenyl)-1-methyl-[1,2,3]triazolo[4,5-b]pyridine
• 别名: 5-(2-fluoro-5-methylphenyl)-1-methyl-1H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2214892
• LogD (pH = 7.4): 3.2214894
• Log P: 3.2214894
• 摩尔折射率: 78.7118 cm^3
• 极化性: 26.34349 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.72
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1