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

• ChemBase编号: 693773
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c12nc(c3cn(nc3)C)[nH]c1cnn2C(CC)C
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1cnn(c1)C)C
• InChI: InChI=1S/C12H16N6/c1-4-8(2)18-12-10(6-14-18)15-11(16-12)9-5-13-17(3)7-9/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: CSUKIKGTEXPFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.803919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4351176
• LogD (pH = 7.4): 1.4320536
• Log P: 1.4469126
• 摩尔折射率: 101.7704 cm^3
• 极化性: 26.915585 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.84
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3