8-methoxy-2-methyl-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}quinoline

• ChemBase编号: 856210
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: n1nc2c([nH]1)cc(c1c3c(nc(cc3)C)c(cc1)OC)cn2
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C16H13N5O/c1-9-3-4-12-11(5-6-14(22-2)15(12)18-9)10-7-13-16(17-8-10)20-21-19-13/h3-8H,1-2H3,(H,17,19,20,21)
• InChIKey: BUXLXVURSXMFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}quinoline
• 别名: 8-methoxy-2-methyl-5-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)quinoline

理论计算性质

JChem

• Acid pKa: 7.169162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.175497
• LogD (pH = 7.4): 1.7732161
• Log P: 2.1871932
• 摩尔折射率: 83.5862 cm^3
• 极化性: 34.117645 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.74
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2