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

• ChemBase编号: 541349
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19FN4O2S/c1-13-11-15(8-9-16(13)19)26(24,25)20-12-18-21-17(22-23-18)10-7-14-5-3-2-4-6-14/h2-6,8-9,11,20H,7,10,12H2,1H3,(H,21,22,23)
• InChIKey: NXAJAXAXHUZFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.285812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8201594
• LogD (pH = 7.4): 3.7692819
• Log P: 3.8208952
• 摩尔折射率: 99.1186 cm^3
• 极化性: 37.549168 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.43
• LOG S: -4.86
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6