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

• ChemBase编号: 765073
• 分子式: C16H17FN6OS
• 平均质量: 360.4091832
• 单一同位素质量: 360.11685841
• SMILES: n1(c(nnc1CNC(=O)Cn1nccc1C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cn1nccc1C
• InChI: InChI=1S/C16H17FN6OS/c1-11-7-8-19-22(11)10-15(24)18-9-14-20-21-16(25-2)23(14)13-5-3-12(17)4-6-13/h3-8H,9-10H2,1-2H3,(H,18,24)
• InChIKey: AIOUDXWXBIJPPS-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-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.9620285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5505672
• LogD (pH = 7.4): 1.5508907
• Log P: 1.5509055
• 摩尔折射率: 117.4674 cm^3
• 极化性: 36.042084 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -5.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5