{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine

• ChemBase编号: 331794
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CNCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCOc1cccc2c1nc(C)cc2)C
• InChI: InChI=1S/C20H24N4O/c1-4-11-24-14-18(16(3)23-24)13-21-10-12-25-19-7-5-6-17-9-8-15(2)22-20(17)19/h4-9,14,21H,1,10-13H2,2-3H3
• InChIKey: GPGGGJMPDLNGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylquinolin-8-yl)oxy]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1408882
• LogD (pH = 7.4): 1.4863019
• Log P: 2.7551491
• 摩尔折射率: 111.0286 cm^3
• 极化性: 39.925167 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.5
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8