4-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]butanoic acid

• ChemBase编号: 37887
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: c1(nn(c2c1CCCCC2)CCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCCn1nc(c2c1CCCCC2)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)
• InChIKey: MRDPUIPVAFRUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]butanoic acid
• IUPAC传统名: 4-[3-(trifluoromethyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-1-yl]butanoic acid
• 别名: 4-[3-(Trifluoromethyl)-5,6,7,8-tetrahydro-cyclohepta[c]pyrazol-1(4H)-yl]butanoic acid

登记号

• MDL号: MFCD04968762
• PubChem SID: 161001194
• PubChem CID: 654323

理论计算性质

• Acid pKa: 4.273206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0796435
• LogD (pH = 7.4): 0.34698978
• Log P: 3.3293784
• 摩尔折射率: 78.2168 cm^3
• 极化性: 24.631262 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false