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

• ChemBase编号: 565674
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-13-14(2)25-19-10-16(8-9-18(19)24-13)21(27)22-11-17-12-23-26-20(17)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: ZCVHBJIRZGXHFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6976771
• LogD (pH = 7.4): 2.6978655
• Log P: 2.6978679
• 摩尔折射率: 103.6727 cm^3
• 极化性: 41.648247 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4