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

• ChemBase编号: 24912
• 分子式: C9H9BrF2N2O2
• 平均质量: 295.0807664
• 单一同位素质量: 293.98154598
• SMILES: c1(c(c(n(n1)CC(=O)O)C1CC1)Br)C(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C1CC1)Br)C(F)F
• InChI: InChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
• InChIKey: SJSXTDRAALFSRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04969184
• PubChem SID: 160988219
• PubChem CID: 7017493

理论计算性质

• Acid pKa: 2.9727373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6712793
• LogD (pH = 7.4): -1.6606636
• Log P: 1.8172166
• 摩尔折射率: 65.7422 cm^3
• 极化性: 20.772705 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): 1.725

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%