1-(4-fluorophenyl)-5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 759883
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)CS(=O)(=O)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H18FN3O2S/c1-25(23,24)13-18-20-17(12-7-14-5-3-2-4-6-14)21-22(18)16-10-8-15(19)9-11-16/h2-6,8-11H,7,12-13H2,1H3
• InChIKey: ACQSQUNIDGCPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-[(methylsulfonyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.892729
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.307328
• LogD (pH = 7.4): 3.3073392
• Log P: 3.3073392
• 摩尔折射率: 95.9231 cm^3
• 极化性: 37.162495 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6