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

• ChemBase编号: 663458
• 分子式: C11H14N6
• 平均质量: 230.26906
• 单一同位素质量: 230.12799448
• SMILES: c12nc(c3c(n(nc3)CC)C)[nH]c1cnn2C
• Canonical SMILES: CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C11H14N6/c1-4-17-7(2)8(5-13-17)10-14-9-6-12-16(3)11(9)15-10/h5-6H,4H2,1-3H3,(H,14,15)
• InChIKey: TUNZIBVBLVZFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.859534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6939996
• LogD (pH = 7.4): 0.69423133
• Log P: 0.7073765
• 摩尔折射率: 97.9773 cm^3
• 极化性: 24.994446 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.99
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5