3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide

• ChemBase编号: 349084
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SC
• InChI: InChI=1S/C26H26N4O3S/c1-33-22-14-10-20(11-15-22)30-24(28-29-26(30)34-2)17-27-25(32)23(19-6-4-3-5-7-19)16-18-8-12-21(31)13-9-18/h3-15,23,31H,16-17H2,1-2H3,(H,27,32)
• InChIKey: PHSBHAOTNPPOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.504634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.600611
• LogD (pH = 7.4): 4.5972896
• Log P: 4.6006694
• 摩尔折射率: 146.1355 cm^3
• 极化性: 52.32473 Å^3
• 极化表面积: 89.27 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: 2
• Log P: 2.52
• LOG S: -5.37
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7