N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 349030
• 分子式: C24H21FN4O2S
• 平均质量: 448.5125432
• 单一同位素质量: 448.13692515
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCc1ccccc1)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C24H21FN4O2S/c1-31-19-13-11-18(12-14-19)29-22(15-26-23(30)20-9-5-6-10-21(20)25)27-28-24(29)32-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,30)
• InChIKey: HLEORMLPZRDOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.073501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5660934
• LogD (pH = 7.4): 4.5661063
• Log P: 4.5661077
• 摩尔折射率: 135.7109 cm^3
• 极化性: 47.474583 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.38
• LOG S: -7.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7