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

• ChemBase编号: 708662
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c([nH]c(n1)c1c(nn(c1)CCO)C)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: OCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N6O2/c1-11-15(10-23(21-11)8-9-25)17-19-16-12(2)22-24(18(16)20-17)13-4-6-14(26-3)7-5-13/h4-7,10,25H,8-9H2,1-3H3,(H,19,20)
• InChIKey: OPOQKLLOUBXZHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.53778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2167655
• LogD (pH = 7.4): 1.1971787
• Log P: 1.2239327
• 摩尔折射率: 119.4758 cm^3
• 极化性: 38.39863 Å^3
• 极化表面积: 93.78 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.68
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 9