1-methyl-3-[4-(morpholin-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 114075
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(n(nc(c1)c1ccc(N2CCOCC2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H17N3O3/c1-17-14(15(19)20)10-13(16-17)11-2-4-12(5-3-11)18-6-8-21-9-7-18/h2-5,10H,6-9H2,1H3,(H,19,20)
• InChIKey: HBJSKTPZUMZYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(morpholin-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-5-[4-(morpholin-4-yl)phenyl]pyrazole-3-carboxylic acid
• 别名: 1-methyl-3-(4-morpholin-4-ylphenyl)-1{H}-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD16652629
• PubChem SID: 162100568
• PubChem CID: 33675881

理论计算性质

• Acid pKa: 3.279959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3082393
• LogD (pH = 7.4): -1.5305965
• Log P: 1.901309
• 摩尔折射率: 90.3624 cm^3
• 极化性: 30.646053 Å^3
• 极化表面积: 67.59 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

• 分配系数: 0.96

产品相关信息

• 纯度: 95+%