6-(3-fluoro-5-methylphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase编号: 649793
• 分子式: C14H12FN3
• 平均质量: 241.2635832
• 单一同位素质量: 241.10152562
• SMILES: n12c(nc(n1)C)ccc(c2)c1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)c1ccc2n(c1)nc(n2)C
• InChI: InChI=1S/C14H12FN3/c1-9-5-12(7-13(15)6-9)11-3-4-14-16-10(2)17-18(14)8-11/h3-8H,1-2H3
• InChIKey: UNGUUILARSFYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-5-methylphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC传统名: 6-(3-fluoro-5-methylphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
• 别名: 6-(3-fluoro-5-methylphenyl)-2-methyl[1,2,4]triazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0967517
• LogD (pH = 7.4): 4.097516
• Log P: 4.0975256
• 摩尔折射率: 79.7699 cm^3
• 极化性: 26.51383 Å^3
• 极化表面积: 30.19 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.68
• 极化表面积: 30.19 Å^2
• 可自由旋转的化学键: 1