5-[4-methoxy-3-(methoxymethyl)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 617317
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(nc([nH]2)c2cc(c(cc2)OC)COC)n(nc1C(C)C)C
• Canonical SMILES: COCc1cc(ccc1OC)c1nc2c([nH]1)c(nn2C)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)14-15-17(21(3)20-14)19-16(18-15)11-6-7-13(23-5)12(8-11)9-22-4/h6-8,10H,9H2,1-5H3,(H,18,19)
• InChIKey: FDNBRAXXAKQZKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.200098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7796476
• LogD (pH = 7.4): 2.8096786
• Log P: 2.816145
• 摩尔折射率: 110.9988 cm^3
• 极化性: 35.14163 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 3.5
• LOG S: -4.48
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5