1-ethyl-5-[2-(propan-2-yloxy)naphthalen-1-yl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 343246
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12nc(c3c(OC(C)C)ccc4c3cccc4)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1c(ccc2c1cccc2)OC(C)C
• InChI: InChI=1S/C19H20N4O/c1-4-23-19-15(11-20-23)21-18(22-19)17-14-8-6-5-7-13(14)9-10-16(17)24-12(2)3/h5-12H,4H2,1-3H3,(H,21,22)
• InChIKey: FYOPNDGIIDUIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(propan-2-yloxy)naphthalen-1-yl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-ethyl-5-(2-isopropoxynaphthalen-1-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-ethyl-5-(2-isopropoxy-1-naphthyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.876844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6720114
• LogD (pH = 7.4): 3.6724994
• Log P: 3.6851435
• 摩尔折射率: 116.005 cm^3
• 极化性: 38.43626 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.5
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7