5-(4-methoxy-2,3,6-trimethylphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 769320
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c12nc([nH]c1cnn2C)c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)c1nc2c([nH]1)cnn2C
• InChI: InChI=1S/C15H18N4O/c1-8-6-12(20-5)9(2)10(3)13(8)14-17-11-7-16-19(4)15(11)18-14/h6-7H,1-5H3,(H,17,18)
• InChIKey: WFQZCADRMHTHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-2,3,6-trimethylphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(4-methoxy-2,3,6-trimethylphenyl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(4-methoxy-2,3,6-trimethylphenyl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.409597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0675585
• LogD (pH = 7.4): 3.101528
• Log P: 3.10574
• 摩尔折射率: 100.7624 cm^3
• 极化性: 30.625286 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2