5-tert-butyl-1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 384854
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c12c(nc([nH]2)C(C)(C)C)n(nc1c1ccccc1)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2c1ccccc1)C)(C)C
• InChI: InChI=1S/C15H18N4/c1-15(2,3)14-16-12-11(10-8-6-5-7-9-10)18-19(4)13(12)17-14/h5-9H,1-4H3,(H,16,17)
• InChIKey: QFCJNZDEBOQUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-tert-butyl-1-methyl-3-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-tert-butyl-1-methyl-3-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.64347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5099962
• LogD (pH = 7.4): 3.6496773
• Log P: 3.6540537
• 摩尔折射率: 86.9813 cm^3
• 极化性: 30.844519 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.57
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2