N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 493541
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O2/c1-4-22(11-15-10-20-23(5-2)12-15)18(25)13-24-17-9-7-6-8-16(17)21-14(3)19(24)26/h6-10,12H,4-5,11,13H2,1-3H3
• InChIKey: WIQVKDBPJKMXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.222555
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.077272
• LogD (pH = 7.4): 1.0773621
• Log P: 1.0773633
• 摩尔折射率: 112.7839 cm^3
• 极化性: 37.455357 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.24
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6