1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 256269
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(n(nc1)c1ccc(cc1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O2/c1-9(2)13-12(14(17)18)8-15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18)
• InChIKey: VWUWIEZEBLTGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-isopropyl-1-(4-methylphenyl)pyrazole-4-carboxylic acid
• 别名: 5-isopropyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD10686832
• PubChem SID: 164312179
• PubChem CID: 8080972

理论计算性质

• Acid pKa: 3.2402096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0662315
• LogD (pH = 7.4): -0.12323701
• Log P: 3.317125
• 摩尔折射率: 70.8624 cm^3
• 极化性: 26.941734 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

• 疏水性(logP): 2.938

产品相关信息

• 纯度: 95%