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

• ChemBase编号: 278239
• 分子式: C10H10ClF3N2O2
• 平均质量: 282.6468096
• 单一同位素质量: 282.03828991
• SMILES: c1(c(c(n(n1)CCC(=O)O)C1CC1)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(c(c1C1CC1)Cl)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O2/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: LKXHZSKSXGAYPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03419752
• PubChem SID: 164334149
• PubChem CID: 7018515

理论计算性质

• Acid pKa: 3.5258784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6403408
• LogD (pH = 7.4): -0.76033545
• Log P: 2.607176
• 摩尔折射率: 68.495 cm^3
• 极化性: 21.373684 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): 2.287

产品相关信息

• 纯度: 95%