4-[1-(butan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-phenyl-1H-pyrazole

• ChemBase编号: 789864
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c([nH]c(n1)c1cn(nc1)c1ccccc1)c(nn2C(CC)C)C
• Canonical SMILES: CCC(n1nc(c2c1nc([nH]2)c1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N6/c1-4-12(2)24-18-16(13(3)22-24)20-17(21-18)14-10-19-23(11-14)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,20,21)
• InChIKey: PVYWRYODIRJSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(butan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-[3-methyl-1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-phenylpyrazole
• 别名: 1-sec-butyl-3-methyl-5-(1-phenyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.666943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2239935
• LogD (pH = 7.4): 3.2160814
• Log P: 3.236241
• 摩尔折射率: 115.8202 cm^3
• 极化性: 37.215237 Å^3
• 极化表面积: 64.32 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: 4.38
• LOG S: -5.28
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4