{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methoxyphenyl)methyl]amine

• ChemBase编号: 687814
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: n1c(c(cn1c1ccccc1)CNCc1cc(OC)ccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C25H24FN3O2/c1-30-21-10-6-7-18(13-21)15-27-16-19-17-29(20-8-4-3-5-9-20)28-25(19)23-12-11-22(31-2)14-24(23)26/h3-14,17,27H,15-16H2,1-2H3
• InChIKey: ONJNJSCUNWOGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methoxyphenyl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[(3-methoxyphenyl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.236959
• LogD (pH = 7.4): 3.7994041
• Log P: 5.2023215
• 摩尔折射率: 120.1873 cm^3
• 极化性: 47.868576 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.27
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6