5-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-8-methylquinoline

• ChemBase编号: 679392
• 分子式: C20H17FN4
• 平均质量: 332.3741832
• 单一同位素质量: 332.14372478
• SMILES: c1(nnn(c1)Cc1c(ccc(c1)F)C)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1nnc(c1)c1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C20H17FN4/c1-13-5-7-16(21)10-15(13)11-25-12-19(23-24-25)17-8-6-14(2)20-18(17)4-3-9-22-20/h3-10,12H,11H2,1-2H3
• InChIKey: HWJNZWFUZQARDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}-8-methylquinoline
• IUPAC传统名: 5-{1-[(5-fluoro-2-methylphenyl)methyl]-1,2,3-triazol-4-yl}-8-methylquinoline
• 别名: 5-[1-(5-fluoro-2-methylbenzyl)-1H-1,2,3-triazol-4-yl]-8-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.081796
• LogD (pH = 7.4): 5.1046777
• Log P: 5.104978
• 摩尔折射率: 106.9153 cm^3
• 极化性: 38.39837 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.02
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3