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

• ChemBase编号: 622915
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1CC(c2n[nH]c(c2)C(C)(C)C)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)15-11-14(22-23-15)13-10-16(26)21-19-17(13)18(24-25(19)4)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: GWBCYFXCBFAZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.125025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3865855
• LogD (pH = 7.4): 3.3867898
• Log P: 3.3867931
• 摩尔折射率: 113.5833 cm^3
• 极化性: 39.528442 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: 2.94
• LOG S: -4.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3