2-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 326037
• 分子式: C12H14FN5O3S
• 平均质量: 327.3346632
• 单一同位素质量: 327.08013855
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2ncnn2C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1ncnn1C
• InChI: InChI=1S/C12H14FN5O3S/c1-18-11(16-7-17-18)4-5-15-12(19)9-6-8(22(14,20)21)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,15,19)(H2,14,20,21)
• InChIKey: IHTKRAZBTUJNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4278491
• LogD (pH = 7.4): -0.43041682
• Log P: -0.4277124
• 摩尔折射率: 89.1239 cm^3
• 极化性: 29.305819 Å^3
• 极化表面积: 119.97 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: -0.99
• LOG S: -2.05
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5