3-fluoro-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 728761
• 分子式: C16H14FN3O2S
• 平均质量: 331.3646632
• 单一同位素质量: 331.07907592
• SMILES: S(=O)(=O)(c1cc(c(c2c(n3nccc3)cc(cc2)C)cc1)F)N
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H14FN3O2S/c1-11-3-5-14(16(9-11)20-8-2-7-19-20)13-6-4-12(10-15(13)17)23(18,21)22/h2-10H,1H3,(H2,18,21,22)
• InChIKey: AITLMNSDLJQWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-4-[4-methyl-2-(pyrazol-1-yl)phenyl]benzenesulfonamide
• 别名: 2-fluoro-4'-methyl-2'-(1H-pyrazol-1-yl)biphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.488548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9683478
• LogD (pH = 7.4): 2.9653192
• Log P: 2.9684439
• 摩尔折射率: 86.9714 cm^3
• 极化性: 35.039864 Å^3
• 极化表面积: 77.98 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.75
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3