N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 426420
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-24(14-16-6-4-7-17(12-16)26-11-5-10-23-26)21(28)15-25-19-9-3-2-8-18(19)22-13-20(25)27/h2-13H,14-15H2,1H3
• InChIKey: LMNJMWMPCDTZHT-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-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxoquinoxalin-1-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.254854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0542567
• LogD (pH = 7.4): 2.0543227
• Log P: 2.0543234
• 摩尔折射率: 108.2553 cm^3
• 极化性: 40.42566 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: 1.74
• LOG S: -3.41
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5