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

• ChemBase编号: 482676
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1ccc(n2ncnc2)cc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1ccc(cc1)n1ncnc1)c1ccccc1
• InChI: InChI=1S/C26H24N6O/c1-33-25-9-5-6-21(14-25)26-22(17-31(30-26)23-7-3-2-4-8-23)16-27-15-20-10-12-24(13-11-20)32-19-28-18-29-32/h2-14,17-19,27H,15-16H2,1H3
• InChIKey: FYCQDFHNBFFMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5927651
• LogD (pH = 7.4): 3.0855157
• Log P: 4.6165895
• 摩尔折射率: 131.0435 cm^3
• 极化性: 51.957344 Å^3
• 极化表面积: 69.79 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: 7
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.89
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7