5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol

• ChemBase编号: 181015
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(c(c([nH]n1)C)Oc1ccccc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccccc1)C
• InChI: InChI=1S/C17H16N2O3/c1-11-17(22-12-6-4-3-5-7-12)16(19-18-11)14-9-8-13(21-2)10-15(14)20/h3-10,20H,1-2H3,(H,18,19)
• InChIKey: MRUVKUTZLJLBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol

登记号

• PubChem SID: 164236925
• PubChem CID: 5733034

理论计算性质

• Acid pKa: 8.263965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5483422
• LogD (pH = 7.4): 3.4938798
• Log P: 3.5491173
• 摩尔折射率: 84.3442 cm^3
• 极化性: 33.308735 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds