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

• ChemBase编号: 374481
• 分子式: C16H16FN5OS2
• 平均质量: 377.4595432
• 单一同位素质量: 377.07803038
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H16FN5OS2/c1-10-19-12(9-25-10)7-15(23)18-8-14-20-21-16(24-2)22(14)13-5-3-11(17)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,18,23)
• InChIKey: AJRLPHNFOFODAW-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.15907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2495837
• LogD (pH = 7.4): 2.250933
• Log P: 2.2509568
• 摩尔折射率: 107.9144 cm^3
• 极化性: 37.02806 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -5.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5