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

• ChemBase编号: 734635
• 分子式: C25H23FN4O2S
• 平均质量: 462.5391232
• 单一同位素质量: 462.15257522
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H23FN4O2S/c1-33-25-29-28-23(30(25)20-11-9-19(26)10-12-20)16-27-24(32)22(18-5-3-2-4-6-18)15-17-7-13-21(31)14-8-17/h2-14,22,31H,15-16H2,1H3,(H,27,32)
• InChIKey: ZYEVJSICEDDQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.900985
• LogD (pH = 7.4): 4.8976607
• Log P: 4.9010425
• 摩尔折射率: 139.8887 cm^3
• 极化性: 49.458195 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.92
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7