2-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzoic acid

• ChemBase编号: 749646
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-23(11-14-4-2-3-5-17(14)19(24)25)12-15-10-21-22-18(15)13-6-8-16(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,22)(H,24,25)
• InChIKey: NXPXUFDCTMUATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• IUPAC传统名: 2-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• 别名: 2-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2962747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5825006
• LogD (pH = 7.4): 0.5541276
• Log P: 0.58315676
• 摩尔折射率: 95.387 cm^3
• 极化性: 36.68388 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6