N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 557824
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(CC(=O)N(Cc2c(n3nccc3)cccc2)C)C(=O)CCc2c1cccc2
• Canonical SMILES: CN(C(=O)CN1C(=O)CCc2c1cccc2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C22H22N4O2/c1-24(15-18-8-3-5-10-20(18)26-14-6-13-23-26)22(28)16-25-19-9-4-2-7-17(19)11-12-21(25)27/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: ZTANWCRZDKJNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.271025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3093126
• LogD (pH = 7.4): 2.3093686
• Log P: 2.3093693
• 摩尔折射率: 107.9763 cm^3
• 极化性: 41.56171 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5