4-fluoro-3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 450431
• 分子式: C18H14FN5O2S
• 平均质量: 383.3994632
• 单一同位素质量: 383.08522393
• SMILES: n1(c(c2cc(S(=O)(=O)N)ccc2F)nc(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)c1cc(ccc1F)S(=O)(=O)N)c1cccc2c1nccc2
• InChI: InChI=1S/C18H14FN5O2S/c1-11-22-18(14-10-13(27(20,25)26)7-8-15(14)19)24(23-11)16-6-2-4-12-5-3-9-21-17(12)16/h2-10H,1H3,(H2,20,25,26)
• InChIKey: MSLDYSJFYPGFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 4-fluoro-3-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.616742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8573616
• LogD (pH = 7.4): 2.8572097
• Log P: 2.8596396
• 摩尔折射率: 109.6154 cm^3
• 极化性: 40.100677 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 3