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

• ChemBase编号: 260066
• 分子式: C14H13BrN2O2
• 平均质量: 321.16922
• 单一同位素质量: 320.01603967
• SMILES: c1(nn(c2c1CCCC2)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1nc(c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C14H13BrN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)
• InChIKey: VBQZORHBTCMSKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09045115
• PubChem SID: 164315976
• PubChem CID: 16772790

理论计算性质

• Acid pKa: 3.1469514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7596779
• LogD (pH = 7.4): 0.63311905
• Log P: 4.087598
• 摩尔折射率: 76.4404 cm^3
• 极化性: 29.025755 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: 193 - 195°C
• 疏水性(logP): 4.28

产品相关信息

• 纯度: 95%