2-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}quinolin-4-ol

• ChemBase编号: 475958
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: c1(n2c(nn1)cccc2C)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: Oc1cc(nc2c1cccc2)c1nnc2n1c(C)ccc2
• InChI: InChI=1S/C16H12N4O/c1-10-5-4-8-15-18-19-16(20(10)15)13-9-14(21)11-6-2-3-7-12(11)17-13/h2-9H,1H3,(H,17,21)
• InChIKey: BWCGOWGOQMARMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}quinolin-4-ol
• IUPAC传统名: 2-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}quinolin-4-ol
• 别名: 2-(5-methyl[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.1938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2633178
• LogD (pH = 7.4): 2.2626836
• Log P: 2.263369
• 摩尔折射率: 91.9341 cm^3
• 极化性: 31.691648 Å^3
• 极化表面积: 63.31 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: 1
• Log P: 3.12
• LOG S: -4.99
• 极化表面积: 63.31 Å^2
• 可自由旋转的化学键: 1