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

• ChemBase编号: 278240
• 分子式: C10H10BrF3N2O2
• 平均质量: 327.0978096
• 单一同位素质量: 325.98777423
• SMILES: c1(c(c(n(n1)CCC(=O)O)C1CC1)Br)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(c(c1C1CC1)Br)C(F)(F)F
• InChI: InChI=1S/C10H10BrF3N2O2/c11-7-8(5-1-2-5)16(4-3-6(17)18)15-9(7)10(12,13)14/h5H,1-4H2,(H,17,18)
• InChIKey: RKTGRNWEAJNKCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03419753
• PubChem SID: 164334150
• PubChem CID: 7018517

理论计算性质

• Acid pKa: 3.3132975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60152704
• LogD (pH = 7.4): -0.6513955
• Log P: 2.771884
• 摩尔折射率: 71.313 cm^3
• 极化性: 22.514282 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.637

产品相关信息

• 纯度: 95%