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

• ChemBase编号: 181812
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(c([nH]n1)C)Oc1ccccc1)c1c(cc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-3-4-12-24-16-10-11-17(18(23)13-16)19-20(14(2)21-22-19)25-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12H2,1-2H3,(H,21,22)
• InChIKey: YZUKQDRXMQASCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237722
• PubChem CID: 5547499

理论计算性质

• Acid pKa: 8.259306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8722334
• LogD (pH = 7.4): 4.8172207
• Log P: 4.8730164
• 摩尔折射率: 98.2178 cm^3
• 极化性: 38.842667 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds