N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 736425
• 分子式: C14H18FN5O3S
• 平均质量: 355.3878232
• 单一同位素质量: 355.11143868
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2nc(nc2C)C)c(cc1)F)N
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H18FN5O3S/c1-9-18-10(2)20(19-9)7-3-6-17-14(21)12-8-11(24(16,22)23)4-5-13(12)15/h4-5,8H,3,6-7H2,1-2H3,(H,17,21)(H2,16,22,23)
• InChIKey: VRTRRRNWQGLETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09056355
• LogD (pH = 7.4): 0.08875031
• Log P: 0.09155066
• 摩尔折射率: 98.5044 cm^3
• 极化性: 32.86558 Å^3
• 极化表面积: 119.97 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: 2
• Log P: -0.52
• LOG S: -2.66
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 6