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

• ChemBase编号: 395788
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C1CC(c2ccccc2Cn2cccn2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C21H25N5O/c1-21(2,3)19-18-16(12-17(27)23-20(18)25(4)24-19)15-9-6-5-8-14(15)13-26-11-7-10-22-26/h5-11,16H,12-13H2,1-4H3,(H,23,27)
• InChIKey: XYQGFSKKCKFQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-methyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-1-methyl-4-[2-(pyrazol-1-ylmethyl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-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: 13.261261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5374763
• LogD (pH = 7.4): 3.5378277
• Log P: 3.5378327
• 摩尔折射率: 128.7961 cm^3
• 极化性: 39.926346 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: 2.58
• LOG S: -5.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4