2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 766385
• 分子式: C13H17FN4O2S
• 平均质量: 312.3630832
• 单一同位素质量: 312.10562502
• SMILES: S(=O)(=O)(CCNCc1c(n[nH]c1)c1ccc(cc1)F)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C13H17FN4O2S/c1-15-21(19,20)7-6-16-8-11-9-17-18-13(11)10-2-4-12(14)5-3-10/h2-5,9,15-16H,6-8H2,1H3,(H,17,18)
• InChIKey: VJRJNFQKBSOHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-methylethanesulfonamide
• 别名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.685185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8931074
• LogD (pH = 7.4): -0.16244827
• Log P: 0.6806471
• 摩尔折射率: 79.0924 cm^3
• 极化性: 31.95565 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.43
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6