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

• ChemBase编号: 336826
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)F)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4OS/c1-12-5-3-4-6-15(12)23-16(21-22-18(23)25-2)11-20-17(24)13-7-9-14(19)10-8-13/h3-10H,11H2,1-2H3,(H,20,24)
• InChIKey: XMAKABADUIRYHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6164896
• LogD (pH = 7.4): 3.616505
• Log P: 3.6165051
• 摩尔折射率: 109.6271 cm^3
• 极化性: 37.133877 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4