3-(2-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 650245
• 分子式: C14H12N6
• 平均质量: 264.28528
• 单一同位素质量: 264.11234441
• SMILES: c12nc([nH]c1cnn2C)c1n(ccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1cccn1c1cccnc1
• InChI: InChI=1S/C14H12N6/c1-19-14-11(9-16-19)17-13(18-14)12-5-3-7-20(12)10-4-2-6-15-8-10/h2-9H,1H3,(H,17,18)
• InChIKey: WIJPKXRFBGMKPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9563055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1921142
• LogD (pH = 7.4): 1.373394
• Log P: 1.3869945
• 摩尔折射率: 106.6486 cm^3
• 极化性: 29.90935 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: 2.47
• LOG S: -3.24
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2