5-[1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 726055
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c([nH]c(n1)c1n(nc(c1)C)C)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1nc([nH]2)c1cc(nn1C)C)C
• InChI: InChI=1S/C17H18N6O/c1-10-9-14(22(3)20-10)16-18-15-11(2)21-23(17(15)19-16)12-5-7-13(24-4)8-6-12/h5-9H,1-4H3,(H,18,19)
• InChIKey: ZANTYOYPWJALOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-[1-(4-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-dimethylpyrazole
• 别名: 5-(1,3-dimethyl-1H-pyrazol-5-yl)-1-(4-methoxyphenyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.526279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8284254
• LogD (pH = 7.4): 1.8066148
• Log P: 1.8340359
• 摩尔折射率: 113.061 cm^3
• 极化性: 35.934223 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.49
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3