4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 723823
• 分子式: C16H22FN5O2S
• 平均质量: 367.4415832
• 单一同位素质量: 367.14782419
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n3nccc3)ccc(c2)F)CC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)S(=O)(=O)N(C)C)n1cccn1
• InChI: InChI=1S/C16H22FN5O2S/c1-19(2)25(23,24)21-10-8-20(9-11-21)13-14-12-15(17)4-5-16(14)22-7-3-6-18-22/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: AQTNRZHUZTUOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17379335
• LogD (pH = 7.4): 0.69065034
• Log P: 0.7035135
• 摩尔折射率: 95.6692 cm^3
• 极化性: 37.613712 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.13
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3