5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid

• ChemBase编号: 2966
• 分子式: C12H6BrClF4N2O2
• 平均质量: 401.5388528
• 单一同位素质量: 399.92373
• SMILES: Cn1nc(c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F
• Canonical SMILES: Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
• InChIKey: YNMHKERYELPEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
• IUPAC传统名: C12H6BrClF4N2O2
• 别名: 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

登记号

• PubChem SID: 46508843; 160966413
• PubChem CID: 448564

理论计算性质

JChem

• Acid pKa: 3.1118765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.04454
• LogD (pH = 7.4): 0.9452566
• Log P: 4.405113
• 摩尔折射率: 85.477 cm^3
• 极化性: 28.344482 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -4.58
• 溶解度: 1.04e-02 g/l

详细说明

DrugBank - DB03272

Drug information: experimental