{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(4-methoxy-3-methylphenyl)methyl]amine

• ChemBase编号: 593604
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)C)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN3O/c1-14-10-17(8-9-21(14)26-4)12-23-15(2)20-13-24-25(16(20)3)19-7-5-6-18(22)11-19/h5-11,13,15,23H,12H2,1-4H3
• InChIKey: BMRHXHIMEOMXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(4-methoxy-3-methylphenyl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(4-methoxy-3-methylphenyl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-methoxy-3-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.592716
• LogD (pH = 7.4): 3.235124
• Log P: 4.456475
• 摩尔折射率: 103.5696 cm^3
• 极化性: 39.743744 Å^3
• 极化表面积: 39.08 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: 4.01
• LOG S: -5.48
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5