N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 860365
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13(2)23-11-14(8-20-23)10-21(3)18(25)12-22-16-7-5-4-6-15(16)19-9-17(22)24/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: HYZHACWAPHJZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.253825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1696678
• LogD (pH = 7.4): 1.169747
• Log P: 1.169748
• 摩尔折射率: 107.9644 cm^3
• 极化性: 35.618164 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5