2,3-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 735763
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(n[nH]c1CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-12-13(2)23-17-10-15(8-9-16(17)22-12)20(27)21-11-18-24-19(26-25-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,27)(H,24,25,26)
• InChIKey: NQUFZGBIXLDBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.050638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6061416
• LogD (pH = 7.4): 2.5225136
• Log P: 2.6074128
• 摩尔折射率: 112.8207 cm^3
• 极化性: 40.055634 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4