4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 548895
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c1(c2cc3nc([nH]c3nc2)CC)c([nH]nc1C)C
• Canonical SMILES: CCc1nc2c([nH]1)ncc(c2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H15N5/c1-4-11-15-10-5-9(6-14-13(10)16-11)12-7(2)17-18-8(12)3/h5-6H,4H2,1-3H3,(H,17,18)(H,14,15,16)
• InChIKey: SUULBHUIJHOLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-3,5-dimethyl-1H-pyrazole
• 别名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-ethyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.093827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.511625
• LogD (pH = 7.4): 1.5151815
• Log P: 1.5152351
• 摩尔折射率: 70.3966 cm^3
• 极化性: 27.994562 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.35
• LOG S: -2.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2