4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase编号: 5974
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: [nH]1nc(c(c1C)c1ccc(cc1)OC)c1c(cc(cc1)O)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O
• InChI: InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
• InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
• 别名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

登记号

• PubChem SID: 160969399; 99444827
• PubChem CID: 5403427

理论计算性质

JChem

• Acid pKa: 8.415368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3918087
• LogD (pH = 7.4): 3.35263
• Log P: 3.3924904
• 摩尔折射率: 85.2205 cm^3
• 极化性: 34.556522 Å^3
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -3.37
• 溶解度: 1.27e-01 g/l

详细说明

DrugBank - DB08356

Drug information: experimental