N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase编号: 468637
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5O/c1-11-12(2)21-18-10-15(6-7-17(18)20-11)19(25)24(5)9-8-16-13(3)22-23-14(16)4/h6-7,10H,8-9H2,1-5H3,(H,22,23)
• InChIKey: XCACLADXUJWIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3-trimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5045922
• LogD (pH = 7.4): 1.5080171
• Log P: 1.5080609
• 摩尔折射率: 98.3014 cm^3
• 极化性: 37.865196 Å^3
• 极化表面积: 74.77 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: 1.69
• LOG S: -3.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4