4-fluoro-3-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 598800
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: n1(c(nc(n1)C)[C@H](Cc1ccccc1)O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C17H17FN4O3S/c1-11-20-17(16(23)9-12-5-3-2-4-6-12)22(21-11)15-10-13(26(19,24)25)7-8-14(15)18/h2-8,10,16,23H,9H2,1H3,(H2,19,24,25)/t16-/m0/s1
• InChIKey: TUSRMSNATLBYFM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-methyl-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-fluoro-3-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.234458
• LogD (pH = 7.4): 2.2327077
• Log P: 2.2344873
• 摩尔折射率: 95.8483 cm^3
• 极化性: 37.101406 Å^3
• 极化表面积: 111.1 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5