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

• ChemBase编号: 446162
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(ncc(c1)CN(Cc1nc2c(nc1C)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16-21(24-20-11-7-6-10-19(20)23-16)15-25(2)13-17-12-22-26(14-17)18-8-4-3-5-9-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: XKHCXQZKZNPKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2542002
• LogD (pH = 7.4): 3.215792
• Log P: 3.263609
• 摩尔折射率: 103.0367 cm^3
• 极化性: 41.63376 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