{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 729433
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(cn1)C(NCc1nc2c(nc1C)cccc2)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C23H25N5O/c1-15(24-14-23-16(2)26-21-7-5-6-8-22(21)27-23)20-13-25-28(17(20)3)18-9-11-19(29-4)12-10-18/h5-13,15,24H,14H2,1-4H3
• InChIKey: ORNRZPXYWVNGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(3-methyl-2-quinoxalinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3891708
• LogD (pH = 7.4): 3.0031333
• Log P: 3.339026
• 摩尔折射率: 113.7737 cm^3
• 极化性: 45.870728 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.11
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5