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

• ChemBase编号: 663633
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(C(c3n(cnc3)CC)CC(=O)N2)c(nn1Cc1c(Cl)cccc1)C
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(C)nn2Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-3-24-11-21-9-16(24)14-8-17(26)22-19-18(14)12(2)23-25(19)10-13-6-4-5-7-15(13)20/h4-7,9,11,14H,3,8,10H2,1-2H3,(H,22,26)
• InChIKey: WFGWFZWWIKZNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7286668
• LogD (pH = 7.4): 2.1806014
• Log P: 2.2185423
• 摩尔折射率: 113.5497 cm^3
• 极化性: 38.140102 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: 2.27
• LOG S: -3.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4