{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)ethyl]amine

• ChemBase编号: 460791
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCOc1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCOc1cccnc1
• InChI: InChI=1S/C24H23FN4O2/c1-30-22-9-7-21(8-10-22)29-17-19(24(28-29)18-4-2-5-20(25)14-18)15-27-12-13-31-23-6-3-11-26-16-23/h2-11,14,16-17,27H,12-13,15H2,1H3
• InChIKey: LTXWXTGBUCSMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)ethyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)ethyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyloxy)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9432043
• LogD (pH = 7.4): 2.4404097
• Log P: 4.061897
• 摩尔折射率: 117.5068 cm^3
• 极化性: 46.950066 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.78
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8