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

• ChemBase编号: 185239
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H22N2O4/c1-3-4-13-9-15(17(25)11-16(13)24)21-20(12(2)22-23-21)14-5-6-18-19(10-14)27-8-7-26-18/h5-6,9-11,24-25H,3-4,7-8H2,1-2H3,(H,22,23)
• InChIKey: FOUMOIACEBZYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-propylbenzene-1,3-diol
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-propylbenzene-1,3-diol

登记号

• PubChem SID: 164241149
• PubChem CID: 16396226

理论计算性质

• Acid pKa: 8.752571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.465456
• LogD (pH = 7.4): 4.447071
• Log P: 4.4658527
• 摩尔折射率: 103.9579 cm^3
• 极化性: 41.771996 Å^3
• 极化表面积: 87.6 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: Rare Derivatives of Natural Compounds