2-fluoro-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 547529
• 分子式: C15H13FN6O3S
• 平均质量: 376.3655232
• 单一同位素质量: 376.07538753
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(n[nH]2)c2ccncc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H13FN6O3S/c16-12-2-1-10(26(17,24)25)7-11(12)15(23)19-8-13-20-14(22-21-13)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H2,17,24,25)(H,20,21,22)
• InChIKey: IOKOXFMGKKQHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.756502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4784789
• LogD (pH = 7.4): 0.32818308
• Log P: 0.48197684
• 摩尔折射率: 102.4627 cm^3
• 极化性: 34.991306 Å^3
• 极化表面积: 143.72 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: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 143.72 Å^2
• 可自由旋转的化学键: 5