{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 481541
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(cc2c1cc(cc2)C)CN(Cc1n[nH]c(c1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C24H26N4O/c1-16-5-6-19-13-20(14-28(3)15-21-12-17(2)26-27-21)24(25-23(19)11-16)18-7-9-22(29-4)10-8-18/h5-13H,14-15H2,1-4H3,(H,26,27)
• InChIKey: UNOOLNZTWGJRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.808727
• LogD (pH = 7.4): 4.4338036
• Log P: 4.7708135
• 摩尔折射率: 117.7181 cm^3
• 极化性: 47.507904 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6