2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 278237
• 分子式: C9H8BrF3N2O2
• 平均质量: 313.0712296
• 单一同位素质量: 311.97212417
• SMILES: c1(c(c(n(n1)CC(=O)O)C1CC1)Br)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C1CC1)Br)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)
• InChIKey: SQFHLEXCEIEPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• 别名: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

登记号

• MDL号: MFCD03419741
• PubChem SID: 164334147
• PubChem CID: 7018506

理论计算性质

• Acid pKa: 2.8663702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04811177
• LogD (pH = 7.4): -0.9536245
• Log P: 2.5348713
• 摩尔折射率: 66.6136 cm^3
• 极化性: 20.764496 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.494

产品相关信息

• 纯度: 95%