2,3-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoxaline-6-carboxamide

• ChemBase编号: 576297
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(nnc1CCCNC(=O)c1cc3nc(c(nc3cc1)C)C)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-14(2)23-17-12-15(8-9-16(17)22-13)20(27)21-10-5-7-19-25-24-18-6-3-4-11-26(18)19/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,21,27)
• InChIKey: PZAHSSNNHSYYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.813951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7850028
• LogD (pH = 7.4): 0.78529674
• Log P: 0.78530055
• 摩尔折射率: 104.0971 cm^3
• 极化性: 39.61008 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.77
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5