4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 689736
• 分子式: C16H22FN5O2S
• 平均质量: 367.4415832
• 单一同位素质量: 367.14782419
• SMILES: n1(nc(cc1C)C)c1c(CN2CCN(S(=O)(=O)N)CC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)S(=O)(=O)N)n1nc(cc1C)C
• InChI: InChI=1S/C16H22FN5O2S/c1-12-9-13(2)22(19-12)16-4-3-15(17)10-14(16)11-20-5-7-21(8-6-20)25(18,23)24/h3-4,9-10H,5-8,11H2,1-2H3,(H2,18,23,24)
• InChIKey: DJKTXSCJHJHWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperazine-1-sulfonamide
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04034766
• LogD (pH = 7.4): 0.57349277
• Log P: 0.5870928
• 摩尔折射率: 95.617 cm^3
• 极化性: 37.459988 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 0.56
• LOG S: -1.35
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3