[1-(3-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

• ChemBase编号: 504378
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: c1(nn(c(n1)CCS(=O)(=O)C)c1cc(F)ccc1)C(c1ccccc1)O
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CCS(=O)(=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C18H18FN3O3S/c1-26(24,25)11-10-16-20-18(17(23)13-6-3-2-4-7-13)21-22(16)15-9-5-8-14(19)12-15/h2-9,12,17,23H,10-11H2,1H3
• InChIKey: DVOLGNDQETYHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl](phenyl)methanol
• IUPAC传统名: [1-(3-fluorophenyl)-5-(2-methanesulfonylethyl)-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: {1-(3-fluorophenyl)-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.37073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1418612
• LogD (pH = 7.4): 2.1418595
• Log P: 2.141864
• 摩尔折射率: 97.5257 cm^3
• 极化性: 37.95553 Å^3
• 极化表面积: 85.08 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 6