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

• ChemBase编号: 780339
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: n1(c(c(cn1)C(NCc1cc(ccc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3/c1-14-6-4-7-17(10-14)12-22-15(2)20-13-23-24(16(20)3)19-9-5-8-18(21)11-19/h4-11,13,15,22H,12H2,1-3H3
• InChIKey: ARHQORJKOVZFCK-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}[(3-methylphenyl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-methylphenyl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7070054
• LogD (pH = 7.4): 3.3202233
• Log P: 4.6141458
• 摩尔折射率: 97.1064 cm^3
• 极化性: 37.240253 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.46
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5