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

• ChemBase编号: 784607
• 分子式: C24H21FN4O2S
• 平均质量: 448.5125432
• 单一同位素质量: 448.13692515
• SMILES: n1(c(nnc1CNC(=O)c1cc(c2cc(F)ccc2)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H21FN4O2S/c1-31-21-11-9-20(10-12-21)29-22(27-28-24(29)32-2)15-26-23(30)18-7-3-5-16(13-18)17-6-4-8-19(25)14-17/h3-14H,15H2,1-2H3,(H,26,30)
• InChIKey: PYOPBLSBVVBXEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.86381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5926223
• LogD (pH = 7.4): 4.5926375
• Log P: 4.5926375
• 摩尔折射率: 136.1853 cm^3
• 极化性: 48.81954 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -7.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5