methyl[(3-methylquinoxalin-2-yl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 700968
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1c(c(nc2c1cccc2)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N5/c1-16-21(24-20-7-4-3-6-19(20)23-16)15-25(2)14-17-8-10-18(11-9-17)26-13-5-12-22-26/h3-13H,14-15H2,1-2H3
• InChIKey: YIGHQYXRXRDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl]{[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-quinoxalinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4758989
• LogD (pH = 7.4): 3.014648
• Log P: 3.263609
• 摩尔折射率: 103.0367 cm^3
• 极化性: 41.63318 Å^3
• 极化表面积: 46.84 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: 3.28
• LOG S: -3.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5