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

• ChemBase编号: 357800
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)cnc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-2-20(10-11-21-9-5-8-19-21)17(24)13-22-15-7-4-3-6-14(15)18-12-16(22)23/h3-9,12H,2,10-11,13H2,1H3
• InChIKey: DDMDQHISGZZWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83027834
• LogD (pH = 7.4): 0.83041894
• Log P: 0.83042073
• 摩尔折射率: 103.022 cm^3
• 极化性: 33.864044 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: 0.76
• LOG S: -2.22
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6