1-[(2-chlorophenyl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 537793
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(C(c3n(ccn3)CCC)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1cnn2Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-2-8-24-9-7-21-18(24)14-10-17(26)23-19-15(14)11-22-25(19)12-13-5-3-4-6-16(13)20/h3-7,9,11,14H,2,8,10,12H2,1H3,(H,23,26)
• InChIKey: LPTGNZPWMKKTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(1-propylimidazol-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(1-propyl-1H-imidazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.204068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2689924
• LogD (pH = 7.4): 2.8655286
• Log P: 2.8892248
• 摩尔折射率: 112.979 cm^3
• 极化性: 38.218884 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.06
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5