3-(3-hydroxyquinoxalin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide

• ChemBase编号: 684498
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n12c(nnc1CCCNC(=O)CCc1nc3c(nc1O)cccc3)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H20N6O2/c27-19(11-10-16-20(28)23-15-7-2-1-6-14(15)22-16)21-12-5-9-18-25-24-17-8-3-4-13-26(17)18/h1-4,6-8,13H,5,9-12H2,(H,21,27)(H,23,28)
• InChIKey: ZLAHYKYVFZTUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039248
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1118672
• LogD (pH = 7.4): 1.1120012
• Log P: 1.1121024
• 摩尔折射率: 105.4371 cm^3
• 极化性: 40.588997 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.75
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 7