2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 614694
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c12c(nc(c3c(nn(c3)CC)C)[nH]2)n(nc1c1ncccc1)C
• Canonical SMILES: CCn1nc(c(c1)c1[nH]c2c(n1)n(nc2c1ccccn1)C)C
• InChI: InChI=1S/C16H17N7/c1-4-23-9-11(10(2)20-23)15-18-14-13(12-7-5-6-8-17-12)21-22(3)16(14)19-15/h5-9H,4H2,1-3H3,(H,18,19)
• InChIKey: NPKQHMYHVPVEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-3-pyridin-2-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.087462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8307204
• LogD (pH = 7.4): 1.7699975
• Log P: 1.840439
• 摩尔折射率: 119.6544 cm^3
• 极化性: 35.07739 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.27
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6