2-fluoro-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 740048
• 分子式: C11H13FN6O3S2
• 平均质量: 360.3877232
• 单一同位素质量: 360.04745853
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2n(nnn2)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1nnnn1C
• InChI: InChI=1S/C11H13FN6O3S2/c1-18-11(15-16-17-18)22-5-4-14-10(19)8-6-7(23(13,20)21)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,14,19)(H2,13,20,21)
• InChIKey: LNGDLDOIBPMLAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03022915
• LogD (pH = 7.4): 0.02756002
• Log P: 0.030263362
• 摩尔折射率: 96.4084 cm^3
• 极化性: 31.592333 Å^3
• 极化表面积: 132.86 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 6