[(2,5-dimethylphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 536696
• 分子式: C21H24FN3
• 平均质量: 337.4337632
• 单一同位素质量: 337.195426
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C21H24FN3/c1-14-8-9-15(2)18(10-14)12-23-16(3)21-13-24-25(17(21)4)20-7-5-6-19(22)11-20/h5-11,13,16,23H,12H2,1-4H3
• InChIKey: VGTZBKOADUEPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethylphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2,5-dimethylphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,5-dimethylbenzyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1856718
• LogD (pH = 7.4): 3.7704575
• Log P: 5.1275673
• 摩尔折射率: 102.1476 cm^3
• 极化性: 39.00612 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.69
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5