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

• ChemBase编号: 778101
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1cc(n3nccc3)ccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N5O/c1-14-15(2)25-20-12-17(7-8-19(20)24-14)21(27)22-13-16-5-3-6-18(11-16)26-10-4-9-23-26/h3-12H,13H2,1-2H3,(H,22,27)
• InChIKey: MSBXDORVVVQHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4462926
• LogD (pH = 7.4): 2.446425
• Log P: 2.4464266
• 摩尔折射率: 103.5828 cm^3
• 极化性: 40.949215 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4