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

• ChemBase编号: 572153
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1c(n2ncnc2)cccc1
• Canonical SMILES: Cn1nc(c(c1)CNCc1ccccc1n1ncnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H24N6O/c1-31-17-22(16-27-15-21-7-5-6-10-25(21)32-19-28-18-29-32)26(30-31)20-11-13-24(14-12-20)33-23-8-3-2-4-9-23/h2-14,17-19,27H,15-16H2,1H3
• InChIKey: NQZJTSSHRQIUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5700839
• LogD (pH = 7.4): 3.02851
• Log P: 4.6165895
• 摩尔折射率: 141.3628 cm^3
• 极化性: 51.22801 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: 4.24
• LOG S: -4.93
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8