1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 256601
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(nn(c2c1CCCC2)c1cc(c(cc1)C)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20)
• InChIKey: KQCAUOYAAHUCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

登记号

• MDL号: MFCD09048178
• PubChem SID: 164312511
• PubChem CID: 16775744

理论计算性质

• Acid pKa: 3.1469462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6470448
• LogD (pH = 7.4): 0.5204891
• Log P: 3.9749687
• 摩尔折射率: 74.0752 cm^3
• 极化性: 27.673565 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208 - 210°C
• 疏水性(logP): 4.059

产品相关信息

• 纯度: 95%