1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 278874
• 分子式: C13H13BrN2O2
• 平均质量: 309.15852
• 单一同位素质量: 308.01603967
• SMILES: c1(c(n(nc1C)Cc1cc(Br)ccc1)C)C(=O)O
• Canonical SMILES: Brc1cccc(c1)Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C13H13BrN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: TZIXOYLRTZIKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
• 别名: 1-[(3-bromophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD09965747
• PubChem SID: 164334784
• PubChem CID: 43565536

理论计算性质

• Acid pKa: 1.9726913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44457805
• LogD (pH = 7.4): -0.588284
• Log P: 2.3591218
• 摩尔折射率: 84.1942 cm^3
• 极化性: 27.204071 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C
• 疏水性(logP): 3.02

产品相关信息

• 纯度: 95%