3-tert-butyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 591964
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(c2c[nH]nc2c2ccc(cc2)F)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C20H22FN5O/c1-20(2,3)18-16-13(9-15(27)23-19(16)26(4)25-18)14-10-22-24-17(14)11-5-7-12(21)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,22,24)(H,23,27)
• InChIKey: JLINWYLARSGMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.239476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8650954
• LogD (pH = 7.4): 3.865456
• Log P: 3.865461
• 摩尔折射率: 113.9481 cm^3
• 极化性: 39.172256 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3