1-ethyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 361798
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(NC(=O)CC1c1c(Cn3nccc3)cccc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H19N5O/c1-2-23-18-16(11-20-23)15(10-17(24)21-18)14-7-4-3-6-13(14)12-22-9-5-8-19-22/h3-9,11,15H,2,10,12H2,1H3,(H,21,24)
• InChIKey: IZEBRNQWUNVSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-[2-(pyrazol-1-ylmethyl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.264308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.963559
• LogD (pH = 7.4): 1.9637314
• Log P: 1.9637341
• 摩尔折射率: 115.2508 cm^3
• 极化性: 34.485336 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4