1-ethyl-4-{1-ethyl-5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrazole

• ChemBase编号: 544740
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c2nc3c(cc2c2ccccc2)cnn3CC)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2c(cc1c1ccccc1)cnn2CC
• InChI: InChI=1S/C19H19N5/c1-3-23-13-16(12-20-23)18-17(14-8-6-5-7-9-14)10-15-11-21-24(4-2)19(15)22-18/h5-13H,3-4H2,1-2H3
• InChIKey: DICCXAKXRHCUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3915029
• LogD (pH = 7.4): 3.3915498
• Log P: 3.3915503
• 摩尔折射率: 117.3858 cm^3
• 极化性: 39.12592 Å^3
• 极化表面积: 48.53 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2