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

• ChemBase编号: 414209
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)COCC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCOCc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)ccc1OC
• InChI: InChI=1S/C23H28FN3O2/c1-5-29-15-19-11-18(9-10-23(19)28-4)13-25-16(2)22-14-26-27(17(22)3)21-8-6-7-20(24)12-21/h6-12,14,16,25H,5,13,15H2,1-4H3
• InChIKey: QXHBIHGWOOUROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3663574
• LogD (pH = 7.4): 3.0375795
• Log P: 4.175638
• 摩尔折射率: 114.8441 cm^3
• 极化性: 44.18521 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.88
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6