3-tert-butyl-1-methyl-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 444995
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2/C(=C/c1ccccc1)/C
• Canonical SMILES: O=C1CC(/C(=C/c2ccccc2)/C)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C20H25N3O/c1-13(11-14-9-7-6-8-10-14)15-12-16(24)21-19-17(15)18(20(2,3)4)22-23(19)5/h6-11,15H,12H2,1-5H3,(H,21,24)/b13-11+
• InChIKey: TZUJWJWPFXKRPW-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-methyl-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-1-methyl-4-[(1E)-1-phenylprop-1-en-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-4-[(E)-1-methyl-2-phenylvinyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.264187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.238542
• LogD (pH = 7.4): 4.238773
• Log P: 4.2387767
• 摩尔折射率: 109.8807 cm^3
• 极化性: 37.132805 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.76
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3