1-ethyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 674974
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12nc([nH]c1cnn2CC)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1nc2c([nH]1)cnn2CC
• InChI: InChI=1S/C15H18N4O2/c1-4-19-15-12(8-16-19)17-14(18-15)10-5-6-13(21-3)11(7-10)9-20-2/h5-8H,4,9H2,1-3H3,(H,17,18)
• InChIKey: RWSLOYPJTNIPBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7636634
• LogD (pH = 7.4): 1.7935647
• Log P: 1.7980605
• 摩尔折射率: 101.9545 cm^3
• 极化性: 31.537434 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: 2.83
• LOG S: -3.71
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5