N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

• ChemBase编号: 586112
• 分子式: C19H19FN4O3S
• 平均质量: 402.4425632
• 单一同位素质量: 402.11618971
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1OC)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C19H19FN4O3S/c1-26-14-5-4-6-15(27-2)17(14)18(25)21-11-16-22-23-19(28-3)24(16)13-9-7-12(20)8-10-13/h4-10H,11H2,1-3H3,(H,21,25)
• InChIKey: SKCMVSKHLOZRDD-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}-2,6-dimethoxybenzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.19703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7877257
• LogD (pH = 7.4): 2.7877402
• Log P: 2.7877412
• 摩尔折射率: 117.5123 cm^3
• 极化性: 40.45064 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.41
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4