3-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 124028
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(cc(n[nH]1)c1cc(c(OC(C)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8(2)20-12-5-4-9(6-13(12)19-3)10-7-11(14(17)18)16-15-10/h4-8H,1-3H3,(H,15,16)(H,17,18)
• InChIKey: GYOGAKQRQOCCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(4-isopropoxy-3-methoxyphenyl)-2H-pyrazole-3-carboxylic acid
• 别名: 3-(4-isopropoxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162218381
• PubChem CID: 45588611

理论计算性质

• Acid pKa: 3.4909122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34119457
• LogD (pH = 7.4): -1.0331305
• Log P: 2.34613
• 摩尔折射率: 73.7371 cm^3
• 极化性: 29.143919 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true