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

• ChemBase编号: 602065
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)OCC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCOc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)ccc1OC
• InChI: InChI=1S/C22H26FN3O2/c1-5-28-22-11-17(9-10-21(22)27-4)13-24-15(2)20-14-25-26(16(20)3)19-8-6-7-18(23)12-19/h6-12,14-15,24H,5,13H2,1-4H3
• InChIKey: RVPSMWQNQIJFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.383739
• LogD (pH = 7.4): 3.0755866
• Log P: 4.14219
• 摩尔折射率: 109.7402 cm^3
• 极化性: 42.33409 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.41
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5