4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol

• ChemBase编号: 5236
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1c2OCCOc2ccc1c1c(C)n[nH]c1c1cc(CC)c(O)cc1O
• Canonical SMILES: CCc1cc(c(cc1O)O)c1[nH]nc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
• InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
• 别名: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

登记号

• PubChem SID: 99444065; 160968665
• PubChem CID: 5327091

理论计算性质

JChem

• Acid pKa: 9.214944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4866512
• LogD (pH = 7.4): 3.4806733
• Log P: 3.4872437
• 摩尔折射率: 99.0482 cm^3
• 极化性: 39.918007 Å^3
• 极化表面积: 87.6 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: 3.61
• LOG S: -3.53
• 溶解度: 1.04e-01 g/l

详细说明

DrugBank - DB07594

Drug information: experimental