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

• ChemBase编号: 688798
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1ccccn1
• InChI: InChI=1S/C16H14FN5OS/c1-24-16-21-20-14(22(16)12-7-5-11(17)6-8-12)10-19-15(23)13-4-2-3-9-18-13/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: YZZHYYBTGMRNFB-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}pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.385551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2712293
• LogD (pH = 7.4): 2.2712612
• Log P: 2.2712615
• 摩尔折射率: 102.057 cm^3
• 极化性: 34.50397 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.77
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4