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

• ChemBase编号: 477119
• 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(NCc1ccc(cc1)OCC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCOc1ccc(cc1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN3O/c1-4-26-20-10-8-17(9-11-20)13-23-15(2)21-14-24-25(16(21)3)19-7-5-6-18(22)12-19/h5-12,14-15,23H,4,13H2,1-3H3
• InChIKey: VRCVATNTWXYAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4571583
• LogD (pH = 7.4): 3.1116312
• Log P: 4.2998614
• 摩尔折射率: 103.277 cm^3
• 极化性: 39.82081 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.4
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5