4-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 635188
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c12nc(c3c(n(nc3)CCC)C)[nH]c1cnn2CC
• Canonical SMILES: CCCn1ncc(c1C)c1nc2c([nH]1)cnn2CC
• InChI: InChI=1S/C13H18N6/c1-4-6-19-9(3)10(7-14-19)12-16-11-8-15-18(5-2)13(11)17-12/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: QJZIQTZMMMYCJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.852173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5739026
• LogD (pH = 7.4): 1.5733516
• Log P: 1.5867069
• 摩尔折射率: 107.2499 cm^3
• 极化性: 28.677505 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: 2.36
• LOG S: -3.1
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7