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

• ChemBase编号: 331761
• 分子式: C15H15FN6OS
• 平均质量: 346.3826032
• 单一同位素质量: 346.10120835
• SMILES: n1(c(nnc1CNC(=O)Cn1nccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cn1cccn1
• InChI: InChI=1S/C15H15FN6OS/c1-24-15-20-19-13(22(15)12-5-3-11(16)4-6-12)9-17-14(23)10-21-8-2-7-18-21/h2-8H,9-10H2,1H3,(H,17,23)
• InChIKey: BJRQMFXDHGONCS-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-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.876474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3512163
• LogD (pH = 7.4): 1.3513297
• Log P: 1.3513441
• 摩尔折射率: 112.3177 cm^3
• 极化性: 34.286057 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: 0.27
• LOG S: -4.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5