1-ethyl-5-[3-methyl-1-(4-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase编号: 587622
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12c([nH]c(n1)c1n(cnc1)CC)c(nn2c1ccc(cc1)C)C
• Canonical SMILES: CCn1cncc1c1[nH]c2c(n1)n(nc2C)c1ccc(cc1)C
• InChI: InChI=1S/C17H18N6/c1-4-22-10-18-9-14(22)16-19-15-12(3)21-23(17(15)20-16)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3,(H,19,20)
• InChIKey: KTFGMWBBVJBULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-methyl-1-(4-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole
• IUPAC传统名: 1-ethyl-5-[3-methyl-1-(4-methylphenyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]imidazole
• 别名: 5-(1-ethyl-1H-imidazol-5-yl)-3-methyl-1-(4-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.497506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1589594
• LogD (pH = 7.4): 2.3730617
• Log P: 2.4079123
• 摩尔折射率: 100.7442 cm^3
• 极化性: 35.287464 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: 3.85
• LOG S: -4.72
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3