1-[6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethan-1-one

• ChemBase编号: 191795
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c12c(n[nH]c2C)CC(C(C1c1cc(c(cc1)O)OC)C(=O)C)(O)C
• Canonical SMILES: COc1cc(ccc1O)C1c2c(C)[nH]nc2CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C18H22N2O4/c1-9-15-12(20-19-9)8-18(3,23)17(10(2)21)16(15)11-5-6-13(22)14(7-11)24-4/h5-7,16-17,22-23H,8H2,1-4H3,(H,19,20)
• InChIKey: NJYBZOMUTUUJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

登记号

• PubChem SID: 164247705
• PubChem CID: 622774

理论计算性质

• Acid pKa: 9.936599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5206083
• LogD (pH = 7.4): 1.5195365
• Log P: 1.5207909
• 摩尔折射率: 90.8319 cm^3
• 极化性: 34.4871 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 3
• 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