5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 848379
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: n1(c(nc(n1)C)CCS(=O)(=O)c1ccccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CCS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18FN3O2S/c1-14-20-18(11-12-25(23,24)17-5-3-2-4-6-17)22(21-14)13-15-7-9-16(19)10-8-15/h2-10H,11-13H2,1H3
• InChIKey: WJWYNSDIZGURCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-3-methyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.218227
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1115317
• LogD (pH = 7.4): 3.1116045
• Log P: 3.1116054
• 摩尔折射率: 106.1485 cm^3
• 极化性: 36.467007 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: 2.29
• LOG S: -3.78
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6