2-{4-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase编号: 674758
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c([nH]c(n2)c2ccc(cc2)OCCO)c(nn1c1c(C)cccc1)C
• Canonical SMILES: OCCOc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-5-3-4-6-17(13)24-20-18(14(2)23-24)21-19(22-20)15-7-9-16(10-8-15)26-12-11-25/h3-10,25H,11-12H2,1-2H3,(H,21,22)
• InChIKey: JTVMZURHSCXFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[3-methyl-1-(2-methylphenyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethanol
• 别名: 2-{4-[3-methyl-1-(2-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 9.147725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1573997
• LogD (pH = 7.4): 3.171112
• Log P: 3.178124
• 摩尔折射率: 111.0221 cm^3
• 极化性: 39.842003 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.47
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5