[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine

• ChemBase编号: 339519
• 分子式: C23H23FN4
• 平均质量: 374.4539232
• 单一同位素质量: 374.19067498
• SMILES: c1(c(nn(c1)C)C)CNCc1c(nc2c(c1)cc(cc2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CNCc1cn(nc1C)C)C
• InChI: InChI=1S/C23H23FN4/c1-15-4-9-22-18(10-15)11-19(12-25-13-20-14-28(3)27-16(20)2)23(26-22)17-5-7-21(24)8-6-17/h4-11,14,25H,12-13H2,1-3H3
• InChIKey: XVLRBQNUODXMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7172307
• LogD (pH = 7.4): 3.3002253
• Log P: 4.662152
• 摩尔折射率: 121.3566 cm^3
• 极化性: 44.497543 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 3.29
• LOG S: -5.63
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5