3-methyl-1-phenyl-5-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 747593
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: c12c([nH]c(n1)C(C)C)c(nn2c1ccccc1)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2C)c1ccccc1)C
• InChI: InChI=1S/C14H16N4/c1-9(2)13-15-12-10(3)17-18(14(12)16-13)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,16)
• InChIKey: OHEIVGJCJDZRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-5-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-isopropyl-3-methyl-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-isopropyl-3-methyl-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.023372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7251375
• LogD (pH = 7.4): 2.8514485
• Log P: 2.8542924
• 摩尔折射率: 71.7659 cm^3
• 极化性: 28.290775 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: 3.83
• LOG S: -4.22
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2