N-{2-[1-(4-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 453517
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: n1n(c(nc1c1ccccc1)CCNS(=O)(=O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCNS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H17FN4O2S/c1-25(23,24)19-12-11-16-20-17(13-5-3-2-4-6-13)21-22(16)15-9-7-14(18)8-10-15/h2-10,19H,11-12H2,1H3
• InChIKey: HEYOTCOADULPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.214489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8224294
• LogD (pH = 7.4): 2.8223739
• Log P: 2.8224347
• 摩尔折射率: 104.7659 cm^3
• 极化性: 37.291138 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5