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

• ChemBase编号: 485700
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(C(c3n[nH]c(c3)C(C)(C)C)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)18-10-16(24-25-18)14-9-19(27)23-20-15(14)11-22-26(20)12-13-7-5-6-8-17(13)28-4/h5-8,10-11,14H,9,12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: UWPCUGUDTLJNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(2-methoxybenzyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.149982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9203236
• LogD (pH = 7.4): 2.9205163
• Log P: 2.9205194
• 摩尔折射率: 119.8949 cm^3
• 极化性: 40.692017 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.12
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5