2-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase编号: 864243
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(nnn(c1)Cc1cn(nc1)c1cc(F)ccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)Cn1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H14FN5O2/c20-14-4-3-5-15(8-14)25-11-13(9-21-25)10-24-12-18(22-23-24)16-6-1-2-7-17(16)19(26)27/h1-9,11-12H,10H2,(H,26,27)
• InChIKey: RKNOKJMCKQLNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3016036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4774753
• LogD (pH = 7.4): 0.23699825
• Log P: 3.549562
• 摩尔折射率: 108.5295 cm^3
• 极化性: 37.631996 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5