2-[5-(5-fluoro-1-methyl-1H-indol-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 452707
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: c1(c2n(c3c(c2)cc(cc3)F)C)nc(nn1CCO)C
• Canonical SMILES: OCCn1nc(nc1c1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C14H15FN4O/c1-9-16-14(19(17-9)5-6-20)13-8-10-7-11(15)3-4-12(10)18(13)2/h3-4,7-8,20H,5-6H2,1-2H3
• InChIKey: PLAOSVZMFWIZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-fluoro-1-methyl-1H-indol-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-fluoro-1-methylindol-2-yl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(5-fluoro-1-methyl-1H-indol-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9219015
• LogD (pH = 7.4): 1.9219373
• Log P: 1.9219378
• 摩尔折射率: 96.2309 cm^3
• 极化性: 29.117662 Å^3
• 极化表面积: 55.87 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.31
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 3