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

• ChemBase编号: 530099
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc(OC)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3O/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: PTTVNFBUYDNYSE-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-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-methoxyphenyl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1376954
• LogD (pH = 7.4): 2.8107064
• Log P: 3.9430532
• 摩尔折射率: 98.5284 cm^3
• 极化性: 37.977394 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: 3.51
• LOG S: -4.76
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5